PUBLICATIONS
2023
Holbrook, M, Chen Y, Kim H, Frammolino L, Liu M, Pan C-R, Chou M-Y, Zhang C, Shih C-K. 2023. Creating a Nanoscale Lateral Junction in a Semiconductor Monolayer with a Large Built-in Potential. ACS NANO. 17:6966-6972. Website
2022
Hlevyack, JA, Chan Y-H, Lin M-K, He T, Peng W-H, Royal EC, Chou M-Y, Chiang T-C. 2022. Emergence of topological and trivial interface states in VSe2 films coupled to Bi2Se3, May. Phys. Rev. B. 105:195119.: American Physical Society Website
Chen, F-W, Lue N-Y, Chou M-Y, Wu Y-SG. 2022. All-electrical valley filtering in graphene systems. I. A path to integrated electro-valleytronics, 10. Journal of Applied Physics. 132, Number 16 Website
Abstract:
{Probing and controlling the valley degree of freedom in graphene systems by transport measurements has been a major challenge to fully exploit the unique properties of this two-dimensional material. In this theoretical work, we show that this goal can be achieved by a quantum-wire geometry made of gapped graphene that acts as a valley filter with the following favorable features: (i) all electrical gate control, (ii) electrically switchable valley polarity, (iii) robustness against configuration fluctuation, and (iv) potential for room temperature operation. This valley filtering is accomplished by a combination of gap opening in either bilayer graphene with a vertical electrical field or single layer graphene on h-BN, valley splitting with a horizontal electric field, and intervalley mixing by defect scattering. In addition to functioning as a building block for valleytronics, the proposed configuration makes it possible to convert signals between electrical and valleytronic forms, thus allowing for the integration of electronic and valleytronic components for the realization of electro-valleytronics.}
Notes:
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Chen, P, Chan Y-H, Liu R-Y, Zhang H-T, Gao Q, Fedorov A-V, Chou M-Y, Chiang T-C. 2022. Dimensional crossover and symmetry transformation of charge density waves in VSe2. Phys. Rev. B. 105:161404. Website
Hlevyack, JA, Chan Y-H, Lin M-K, He T, Peng W-H, Royal EC, Chou M-Y, Chiang T-C. 2022. Emergence of topological and trivial interface states in VSe2 films coupled to Bi2Se3. Phys. Rev. B. 105:195119. Website
Hsu, W-T, Quan J, Pan C-R, Chen P-J, Chou M-Y, Chang W-H, MacDonald AH, Li X, Lin J-F, Shih C-K*. 2022. Quantitative determination of interlayer electronic coupling at various critical points in bilayer MoS2. Phys. Rev. B. 106:125302. Website
2021
Wang, J, Zhuo K, Gao J, Landman U, Chou M-Y. 2021. Mechanism for anisotropic diffusion of liquid-like Cu atoms in hexagonal beta-Cu2S, Jul. Phys. Rev. Materials. 5:073603.: American Physical Society Website
Lin, M-K, He T, Hlevyack JA, Chen P, Mo S-K, Chou M-Y, Chiang T-C. 2021. Coherent Electronic Band Structure of TiTe2/TiSe2 Moiré Bilayer. ACS Nano. 15:3359-3364., Number 2 Website
Siao, M-D, Lin Y-C, He T, Tsai M-Y, Lee K-Y, Chang S-Y, Lin K-I, Lin Y-F, Chou M-Y, Suenaga K, Chiu P-W. 2021. Embedment of Multiple Transition Metal Impurities into WS2 Monolayer for Bandstructure Modulation. Small. 17:2007171., Number 17 Website
Abstract:
Abstract Band structure by design in 2D layered semiconductors is highly desirable, with the goal to acquire the electronic properties of interest through the engineering of chemical composition, structure, defect, stacking, or doping. For atomically thin transition metal dichalcogenides, substitutional doping with more than one single type of transition metals is the task for which no feasible approach is proposed. Here, the growth of WS2 monolayer is shown codoped with multiple kinds of transition metal impurities via chemical vapor deposition controlled in a diffusion-limited mode. Multielement embedment of Cr, Fe, Nb, and Mo into the host lattice is exemplified. Abundant impurity states thus generate in the bandgap of the resultant WS2 and provide a robust switch of charging/discharging states upon sweep of an electric filed. A profound memory window exists in the transfer curves of doped WS2 field-effect transistors, forming the basis of binary states for robust nonvolatile memory. The doping technique presented in this work brings one step closer to the rational design of 2D semiconductors with desired electronic properties.
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Zhang, H, Holbrook M, Cheng F, Nam H, Liu M, Pan C-R, West D, Zhang S, Chou M-Y, Shih C-K. 2021. Epitaxial Growth of Two-Dimensional Insulator Monolayer Honeycomb BeO. ACS Nano. 15:2497-2505., Number 2 Website
2020
Pan, C-R, Lee W, Shih C-K, Chou MY. 2020. Coherently coupled quantum-well states in bimetallic Pb/Ag thin films, Sep. Phys. Rev. B. 102:115428.: American Physical Society Website
Zhuo, K, Wang J, Gao J, Landman U, Chou M-Y. 2020. Liquidlike Cu atom diffusion in weakly ionic compounds Cu2S and Cu2Se, Aug. Phys. Rev. B. 102:064201.: American Physical Society Website
Lee, W, Pan C-R, Nam H, Chou M-Y, Shih C-K. 2020. Critical role of parallel momentum in quantum well state couplings in multi-stacked nanofilms: An angle resolved photoemission study, 2020. AIP AdvancesAIP Advances. 10(12):125211.: American Institute of Physics Website
2019
Nguyen, D-L, Wei C-M, Chou M-Y. 2019. Theoretical study of quantum size effects in thin Al(100), Al(110), and Al(111) films, May. Phys. Rev. B. 99:205401.: American Physical Society Website
Chu, C-H, Lin H-C, Yeh C-H, Liang Z-Y, Chou M-Y, Chiu P-W. 2019. End-Bonded Metal Contacts on WSe2 Field-Effect Transistors. ACS Nano. 13:8146-8154., Number 7 Website
Abstract:
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Notes:
PMID: 31244047
Wong, DP, Aminzare M, Chou T-L, Pang C-S, Liu Y-ren, Shen T-H, Chang BK, Lien H-T, Chang S-T, Chien C-H, Chen Y-Y, Chu M-W, Yang Y-W, Hsieh W-P, Rogl G, Rogl P, Kakefuda Y, Mori T, Chou M-Y, Chen L-C, Chen K-H. 2019. Origin of Band Modulation in GeTe-Rich Ge–Sb–Te Thin Film. ACS Applied Electronic Materials. 1:2619-2625., Number 12 Website
Wei, P-C, Bhattacharya S, Liu Y-F, Liu F, He J, Tung Y-H, Yang C-C, Hsing C-R, Nguyen D-L, Wei C-M, Chou M-Y, Lai Y-C, Hung T-L, Guan S-Y, Chang C-S, Wu H-J, Lee C-H, Li W-H, Hermann RP, Chen Y-Y, Rao AM. 2019. Thermoelectric Figure-of-Merit of Fully Dense Single-Crystalline SnSe. ACS Omega. 4:5442-5450., Number 3 Website
Yeh, C-H, Chen H-C, Lin H-C, Lin Y-C, Liang Z-Y, Chou M-Y, Suenaga K, Chiu P-W. 2019. Ultrafast Monolayer In/Gr-WS2-Gr Hybrid Photodetectors with High Gain. ACS Nano. 13:3269-3279., Number 3 Website
Abstract:
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Notes:
PMID: 30790512
2018
Chen, P, Pai WW, Chan Y-H, Madhavan V, Chou MY, Mo S-K, Fedorov A-V, Chiang T-C. 2018. Unique Gap Structure and Symmetry of the Charge Density Wave in Single-Layer VSe2, Nov. Phys. Rev. Lett.. 121:196402.: American Physical Society Website
Hsieh, T-C, Chou M-Y, Wu Y-S. 2018. Electrical valley filtering in transition metal dichalcogenides, Mar. Phys. Rev. Materials. 2:034003.: American Physical Society Website
Xu, C-Z, Chan Y-H, Chen P, Wang X, Flötotto D, Hlevyack JA, Bian G, Mo S-K, Chou M-Y, Chiang T-C. 2018. Gapped electronic structure of epitaxial stanene on InSb(111), Jan. Phys. Rev. B. 97:035122.: American Physical Society Website
Flötotto, D, Bai Y, Chan Y-H, Chen P, Wang X, Rossi P, Xu C-Z, Zhang C, Hlevyack JA, Denlinger JD, Hong H, Chou M-Y, Mittemeijer EJ, Eckstein JN, Chiang T-C. 2018. In Situ Strain Tuning of the Dirac Surface States in Bi2Se3 Films, 2018. Nano LettersNano Letters. 18(9):5628-5632.: American Chemical Society Website
Abstract:
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Notes:
doi: 10.1021/acs.nanolett.8b02105
Chen, P, Pai WW, Chan Y-H, Sun W-L, Xu C-Z, Lin D-S, Chou MY, Fedorov A-V, Chiang T-C. 2018. Large quantum-spin-Hall gap in single-layer 1T′ WSe2, 2018. 9(1):2003. Website
Abstract:
Two-dimensional (2D) topological insulators (TIs) are promising platforms for low-dissipation spintronic devices based on the quantum-spin-Hall (QSH) effect, but experimental realization of such systems with a large band gap suitable for room-temperature applications has proven difficult. Here, we report the successful growth on bilayer graphene of a quasi-freestanding WSe2 single layer with the 1T′ structure that does not exist in the bulk form of WSe2. Using angle-resolved photoemission spectroscopy (ARPES) and scanning tunneling microscopy/spectroscopy (STM/STS), we observe a gap of 129 meV in the 1T′ layer and an in-gap edge state located near the layer boundary. The system′s 2D TI characters are confirmed by first-principles calculations. The observed gap diminishes with doping by Rb adsorption, ultimately leading to an insulator–semimetal transition. The discovery of this large-gap 2D TI with a tunable band gap opens up opportunities for developing advanced nanoscale systems and quantum devices.
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Lin, K-S, Chou M-Y. 2018. Topological Properties of Gapped Graphene Nanoribbons with Spatial Symmetries, 2018. Nano LettersNano Letters. 18(11):7254-7260.: American Chemical Society Website
Abstract:
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Notes:
doi: 10.1021/acs.nanolett.8b03417
Zhang, Q, Yu J, Ebert P, Zhang C, Pan C-R, Chou M-Y, Shih C-K, Zeng C, Yuan S. 2018. Tuning Band Gap and Work Function Modulations in Monolayer hBN/Cu(111) Heterostructures with Moiré Patterns, 2018. ACS NanoACS Nano. 12(9):9355-9362.: American Chemical Society Website
Abstract:
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Notes:
doi: 10.1021/acs.nanolett.8b03417
Lin, Y-C, Yeh C-H, Lin H-C, Siao M-D, Liu Z, Nakajima H, Okazaki T, Chou M-Y, Suenaga K, Chiu P-W. 2018. Stable 1T Tungsten Disulfide Monolayer and Its Junctions: Growth and Atomic Structures. ACS Nano. 12:12080-12088., Number 12 Website
2017
Zhang, D, Ha J, Baek H, Chan Y-H, Natterer FD, Myers AF, Schumacher JD, Cullen WG, Davydov AV, Kuk Y, Chou MY, Zhitenev NB, Stroscio JA. 2017. Strain Engineering a 4a×√3a Charge Density Wave Phase in Transition Metal Dichalcogenide 1T-VSe2, Jul. Phys. Rev. Materials. 1:024005.: American Physical Society Website
Chen, P, Pai WW, Chan Y-H, Takayama A, Xu C-Z, Karn A, Hasegawa S, Chou MY, Mo S-K, Fedorov A-V, Chiang T-C. 2017. Emergence of charge density waves and a pseudogap in single-layer TiTe2, 2017. 8(1):516. Website
Abstract:
Two-dimensional materials constitute a promising platform for developing nanoscale devices and systems. Their physical properties can be very different from those of the corresponding three-dimensional materials because of extreme quantum confinement and dimensional reduction. Here we report a study of TiTe2 from the single-layer to the bulk limit. Using angle-resolved photoemission spectroscopy and scanning tunneling microscopy and spectroscopy, we observed the emergence of a (2 × 2) charge density wave order in single-layer TiTe2 with a transition temperature of 92 ± 3 K. Also observed was a pseudogap of about 28 meV at the Fermi level at 4.2 K. Surprisingly, no charge density wave transitions were observed in two-layer and multi-layer TiTe2, despite the quasi-two-dimensional nature of the material in the bulk. The unique charge density wave phenomenon in the single layer raises intriguing questions that challenge the prevailing thinking about the mechanisms of charge density wave formation.
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Xu, C-Z, Cha Y-H, Chen Y, Chen P, Wang X, Dejoie C, Wong M-H, Hlevyack JA, Ryu H, Kee H-Y, Tamura N, Chou M-Y, Hussain Z, Mo S-K, Chiang T-C. 2017. Elemental Topological Dirac Semimetal: α-Sn on InSb(111). Physical Review Letters. 118(146402)
Zhang, C, Chuu C-P, Ren X, Li M-Y, Li L-J, Jin C, Chou MY, Shih C-K. 2017. Interlayer Couplings, Moiré Patterns, and 2D Electronic Superlattices in MoS2/WSe2 Hetero-bilayers. Science Advances.
Lu, A-Y, Zhu H, Xiao J, Chuu C-P, Chiu M-H, Cheng C-C, Yang C-W, Wei K-H, Dimosthenis S, Nordlund D, Chou M-Y, Zhang X, Li L-J. 2017. Janus monolayers of transition metal dichalcogenides. Nature Nanotechnology. (12):744-749.
Tsai, Y, Chu Z, Han Y, Chuu C-P, Wu D, Johnson A, Cheng F, Chou M-Y, Muller DA, Li X, Lai K, Shih C-K. 2017. Tailoring Semiconductor Lateral Multijunctions for Giant Photoconductivity Enhancement. Advanced Materials. :1703680–n/a. Website
Abstract:
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Notes:
1703680
Nunna, R, Qiu P, Yin M, Chen H, Hanus R, Song Q, Zhang T, Chou M-Y, Agne MT, He J, Snyder JG, Shi X, Chen L. 2017. Ultrahigh thermoelectric performance in Cu2Se-based hybrid materials with highly dispersed molecular CNTs. Energy Environ. Sci.. 10:1928-1935.: The Royal Society of Chemistry Website
Abstract:
Here{,} by utilizing the special interaction between metal Cu and multi-walled carbon nanotubes (CNTs){,} we have successfully realized the in situ growth of Cu2Se on the surface of CNTs and then fabricated a series of Cu2Se/CNT hybrid materials. Due to the high degree of homogeneously dispersed molecular CNTs inside the Cu2Se matrix{,} a record-high thermoelectric figure of merit zT of 2.4 at 1000 K has been achieved.
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2016
Zhang, Q, Chen Y, Zhang C, Pan C-R, Chou MY, Zeng C, Shih C-K. 2016. Band gap renormalization and work function modulation in MoSe2/hBN/Ru(0001) heterostructures. Nature Communications. 7(13843)
Chan, Y-H, Chiu C-K, Chou MY, Schnyder AP. 2016. Ca3P2 and other topological semimetals with line nodes and drumhead surface states. PHYSICAL REVIEW B. 93(20):205132/1-16.
Chen, P, Chan Y-H, Wong M-H, Fang X-Y, Chou MY, Mo S-K, Hussain Z, Fedorov A-V, Chiang T-C. 2016. Dimensional Effects on the Charge Density Waves in Ultrathin Films of TiSe2. NANO LETTERS. 16(10):6331-6336.
Chen, P, Chan Y-H, Fang X-Y, Mo S-K, Hussain Z, Fedorov A-V, Chou MY, Chiang T-C. 2016. Hidden Order and Dimensional Crossover of the Charge Density Waves in TiSe2. SCIENTIFIC REPORTS. 6:37910.
Feng, B, Chan Y-H, Feng Y, Liu R-Y, Chou MY, Kuroda K, Yaji K, Harasawa A, Moras P, Barinov A, Malaeb WG, Bareille C, Kondo T, Shin S, Komori F, Chiang T-C, Shi Y, Matsuda I. 2016. Spin Texture in Type II Weyl Semimetal WTe2. PHYSICAL REVIEW B. 94(19):195134.
Chen, F-W, Chou MY, Chen Y-R, Wu Y-S. 2016. Theory of valley-dependent transport in graphene-based lateral quantum structures. PHYSICAL REVIEW B. 94(7):075407.
2015
Chen, P, Chan Y-H, Fang X-Y, Zhang Y, Chou MY, Mo S-K, Hussain Z, Fedorov A-V, Chiang T-C. 2015. Charge density wave transition in single-layer titanium diselenide. Nature Communications. 6
Chiu, M-H, Zhang C, Shiu H-W, Chuu C-P, Chen C-H, Chang C-YS, Chen C-H, Chou M-Y, Shih C-K, Li L-J. 2015. Determination of band alignment in the single-layer MoS2/WSe2 heterojunction. Nature Communications. 6
Natterer, FD, Zhao Y, Wyrick J, Chan Y-H, Ruan W-Y, Chou M-Y, Watanabe K, Taniguchi T, Zhitenev NB, Stroscio JA. 2015. Strong Asymmetric Charge Carrier Dependence in Inelastic Electron Tunneling Spectroscopy of Graphene Phonons. Physical Review Letters. 114, Number 24
2014
Weng, SC, Xu RQ, Said AH, Leu BM, Ding Y, Hong H, Fang XY, Chou MY, Bosak A, Abbamonte P, Cooper SL, Fradkin E, Chang SL, Chiang TC. 2014. Pressure-induced antiferrodistortive phase transition in SrTiO3: Common scaling of soft-mode with pressure and temperature. Epl. 107:5. Website
Zhang, F, Wood BC, Wang Y, Wang CZ, Ho KM, Chou MY. 2014. Ultrafast Bulk Diffusion of AlHx in High-Entropy Dehydrogenation Intermediates of NaAlH4. Journal of Physical Chemistry C. 118:18356-18361. Website
Zhang, WJ, Chuu CP, Huang JK, Chen CH, Tsai ML, Chang YH, Liang CT, Chen YZ, Chueh YL, He JH, Chou MY, Li LJ. 2014. Ultrahigh-Gain Photodetectors Based on Atomically Thin Graphene-MoS2 Heterostructures. Scientific Reports. 4:8. Website
2013
Lee, CM, Lee RCH, Ruan WY, Chou MY, Vyas A. 2013. Magnetic-field dependence of low-lying spectra in bilayer graphene-based magnetic dots and rings, Mar. Solid State Communications. 156:49-53. Website
Abstract:
The low-lying energy spectra of bilayer graphene in a perpendicular magnetic field B(r)(z) over cap were obtained by numerical diagonalization of the Hamiltonian. We assumed that B(r) takes on the shape of a circular dot or a ring. Under such a nonuniform field, the lowest-energy Landau levels, with N- = 0,1, remain invariant with a zero eigenvalue. For other Landau levels, complicated level-splitting and level-crossings take place when the effective radius of the dot or ring increases. (C) 2012 Elsevier Ltd. All rights reserved.
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ISI Document Delivery No.: 098LWTimes Cited: 0Cited Reference Count: 23Cited References: Abergel DSL, 2010, ADV PHYS, V59, P261, DOI 10.1080/00018732.2010.487978 Barbier M, 2009, PHYS REV B, V79, DOI 10.1103/PhysRevB.79.155402 Beenakker CWJ, 2008, REV MOD PHYS, V80, P1337, DOI 10.1103/RevModPhys.80.1337 Castro Neto AH, 2009, REV MOD PHYS, V81, P109, DOI 10.1103/RevModPhys.81.109 De Martino A, 2007, PHYS REV LETT, V98, DOI 10.1103/PhysRevLett.98.066802 De Martino A, 2010, SEMICOND SCI TECH, V25, DOI 10.1088/0268-1242/25/3/034006 De Martino A, 2007, SOLID STATE COMMUN, V144, P547, DOI 10.1016/j.ssc.2007.03.062 Goerbig MO, 2011, REV MOD PHYS, V83, P1193, DOI 10.1103/RevModPhys.83.1193 Kim N, 1999, PHYS REV B, V60, P8767, DOI 10.1103/PhysRevB.60.8767 Kormanyos A, 2008, PHYS REV B, V78, DOI 10.1103/PhysRevB.78.045430 Lee CM, 2010, APPL PHYS LETT, V96, DOI 10.1063/1.3435478 Lee CM, 2010, J PHYS-CONDENS MAT, V22, DOI 10.1088/0953-8984/22/35/355501 Lee SJ, 2004, PHYS REP, V394, P1, DOI 10.1016/j.physrep.2003.11.004 Masir MR, 2011, PHYS REV B, V84, DOI 10.1103/PhysRevB.84.245413 McCann E., 2007, PHYS REV LETT, V96 Novoselov KS, 2005, NATURE, V438, P197, DOI 10.1038/nature04233 Novoselov KS, 2006, NAT PHYS, V2, P177, DOI 10.1038/nphys245 Novoselov KS, 2004, SCIENCE, V306, P666, DOI 10.1126/science.1102896 Masir MR, 2009, PHYS REV B, V79, DOI 10.1103/PhysRevB.79.155451 Masir MR, 2011, J PHYS-CONDENS MAT, V23, DOI 10.1088/0953-8984/23/31/315301 Sim HS, 1998, PHYS REV LETT, V80, P1501, DOI 10.1103/PhysRevLett.80.1501 Yang N, 2012, J PHYS-CONDENS MAT, V24, DOI 10.1088/0953-8984/24/21/215303 Zazunov A, 2010, PHYS REV B, V82, DOI 10.1103/PhysRevB.82.155431Lee, C. M. Lee, Richard C. H. Ruan, W. Y. Chou, M. Y. Vyas, A.Chou, Mei-Yin/D-3898-2012U.S. Department of Energy [DE-FG02-97ER45632]This work is supported by the U.S. Department of Energy Grant No. DE-FG02-97ER45632.Pergamon-elsevier science ltdOxford
Zhuo, KN, Chou MY. 2013. Surface passivation and orientation dependence in the electronic properties of silicon nanowires, Apr. Journal of Physics-Condensed Matter. 25:11., Number 14 Website
Abstract:
Various surface passivations for silicon nanowires have previously been investigated to extend their stability and utility. However, the fundamental mechanisms by which such passivations alter the electronic properties of silicon nanowires have not been clearly understood thus far. In this work, we address this issue through first-principles calculations on fluorine, methyl and hydrogen passivated [110] and [111] silicon nanowires. Comparing these results, we explain how passivations may alter the electronic structure through quantum confinement and strain and demonstrate how silicon nanowires may be modelled by an infinite circular quantum well. We also discuss why [110] nanowires are more strongly influenced by their surface passivation than [111] nanowires.
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ISI Document Delivery No.: 107ISTimes Cited: 0Cited Reference Count: 33Cited References: Ashcroft N.W., 1975, SOLID STATE PHYS, VHarcourt College Bashouti MY, 2008, J PHYS CHEM C, V112, P19168, DOI 10.1021/jp8077437 Bashouti MY, 2009, SMALL, V5, P2761, DOI 10.1002/smll.200901402 Bashouti MY, 2009, PHYS CHEM CHEM PHYS, V11, P3845, DOI 10.1039/b820559k BLOCHL PE, 1994, PHYS REV B, V50, P17953, DOI 10.1103/PhysRevB.50.17953 Boukai AI, 2008, NATURE, V451, P168, DOI 10.1038/nature06458 Engel Y, 2010, ANGEW CHEM INT EDIT, V49, P6830, DOI 10.1002/anie.201000847 Gao XPA, 2010, NANO LETT, V10, P547, DOI 10.1021/nl9034219 Garnett E, 2010, NANO LETT, V10, P1082, DOI 10.1021/nl100161z Haick H, 2006, J AM CHEM SOC, V128, P8990, DOI 10.1021/ja056785w Kim JY, 2012, IEEE T NANOTECHNOL, V11, P782, DOI 10.1109/TNANO.2012.2197683 Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169 Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0 KRESSE G, 1993, PHYS REV B, V47, P558, DOI 10.1103/PhysRevB.47.558 Kresse G, 1999, PHYS REV B, V59, P1758, DOI 10.1103/PhysRevB.59.1758 KRESSE G, 1994, PHYS REV B, V49, P14251, DOI 10.1103/PhysRevB.49.14251 Leu PW, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.235305 Leu PW, 2006, PHYS REV B, V73, DOI 10.1103/PhysRevB.73.195320 Migas DB, 2008, J APPL PHYS, V104, DOI 10.1063/1.2956864 Momma K, 2011, J APPL CRYSTALLOGR, V44, P1272, DOI 10.1107/S0021889811038970 Ng MF, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.155435 Nolan M, 2007, NANO LETT, V7, P34, DOI 10.1021/nl061888d PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048 Press W H, 2007, NUMERICAL RECIPES AR, P207 Robinett RW, 2003, EUR J PHYS, V24, P231, DOI 10.1088/0143-0807/24/3/302 Shan B, 2005, PHYS REV LETT, V94, DOI 10.1103/PhysRevLett.94.236602 Shen XJ, 2010, ACS NANO, V4, P5869, DOI 10.1021/nn101980x Swain BS, 2010, CURR APPL PHYS, V10, pS439, DOI 10.1016/j.cap.2009.12.029 Wu ZG, 2009, NANO LETT, V9, P2418, DOI 10.1021/nl9010854 Yan JA, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.115319 YEH CY, 1994, PHYS REV B, V50, P14405, DOI 10.1103/PhysRevB.50.14405 Zhao XY, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.125502 Zheng GF, 2010, NANO LETT, V10, P3179, DOI 10.1021/nl1020975Zhuo, Keenan Chou, Mei-YinChou, Mei-Yin/D-3898-2012US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DEFG 02-97ER45632]This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DEFG 02-97ER45632. Computational resources were provided by the National Energy Research Scientific Computing Center (NERSC). K Zhuo thanks the hospitality of Academia Sinica where some of the calculations were performed.Iop publishing ltdBristol
Kim, J, Zhang C, Kim J, Gao H, Chou M-Y, Shih C-K. 2013. Anomalous phase relations of quantum size effects in ultrathin Pb films on Si(111). Physical Review B. 87, Number 24
Xian, L, Wang ZF, Chou MY. 2013. Coupled Dirac Fermions and Neutrino-like Oscillations in Twisted Bilayer Graphene. Nano Letters. 13:5159-5164., Number 11
Yan, J-A, Stein R, Schaefer DM, Wang X-Q, Chou MY. 2013. Electron-phonon coupling in two-dimensional silicene and germanene. Physical Review B. 88, Number 12
Lee, CM, Lee RCH, Ruan WY, Chou MY, Vyas A. 2013. Magnetic-field dependence of low-lying spectra in bilayer graphene-based magnetic dots and rings. Solid State Communications. 156:49-53.
Cai, Y, Chuu C-P, Wei CM, Chou MY. 2013. Stability and electronic properties of two-dimensional silicene and germanene on graphene. Physical Review B. 88, Number 24
Zhuo, K, Chou M-Y. 2013. Surface passivation and orientation dependence in the electronic properties of silicon nanowires. Journal of Physics-Condensed Matter. 25, Number 14
2012
Zhang, F, Wang Y, Chou MY. 2012. Hydrogen Interaction with the Al Surface Promoted by Subsurface Alloying with Transition Metals, Sep. Journal of Physical Chemistry C. 116:18663-18668., Number 35 Website
Abstract:
Dissociative chemisorption of H-2 on the Al surface is a crucial step in the regeneration of promising hydrogen-storage materials such as alane and alanates. We show from first-principles calculations that transition metals such as V and Nb can act as effective catalysts for H-2 interaction with Al(100). When located at subsurface sites, V and Nb can reduce the activation barrier for H-2 dissociation by significantly larger values than the well-studied catalyst Ti. In addition, the binding energy of a H atom on the surface can be enhanced by as much as 0.4 eV when V or Nb is introduced in the sublayers of Al(100). The diffusion barrier for the adsorbed hydrogen is reduced by similar to 0.1 eV, showing an increased hydrogen mobility. The mechanism of promoting the metal surface reactivity by subsurface alloying with transition metals proposed in this work may serve as a new possible scheme for catalytic reactions on the metal surface.
Notes:
ISI Document Delivery No.: 999UDTimes Cited: 0Cited Reference Count: 24Cited References: Bogdanovic B, 1997, J ALLOY COMPD, V253, P1, DOI 10.1016/S0925-8388(96)03049-6 Chaudhuri S, 2006, J AM CHEM SOC, V128, P11404, DOI 10.1021/ja060437s Chaudhuri S, 2005, J PHYS CHEM B, V109, P6952, DOI 10.1021/jp050558z Chen JC, 2009, J PHYS CHEM C, V113, P11027, DOI 10.1021/jp809636j Du AJ, 2007, CHEM PHYS LETT, V450, P80, DOI [10.1016/j.cplett.2007.09.090, 10.1016/j.cplett.2007.09-090] FINHOLT AE, 1955, J INORG NUCL CHEM, V1, P317, DOI 10.1016/0022-1902(55)80038-3 Go EP, 1999, SURF SCI, V437, P377, DOI 10.1016/S0039-6028(99)00725-6 Graetz J, 2007, J PHYS CHEM C, V111, P19148, DOI 10.1021/jp076804j Graetz J, 2009, CHEM SOC REV, V38, P73, DOI 10.1039/b718842k GUNDERSEN K, 1994, SURF SCI, V304, P131, DOI 10.1016/0039-6028(94)90759-5 Hu JJ, 2012, ADV ENERGY MATER, V2, P560, DOI 10.1002/aenm.201100724 Jensen C, SOLID STATE HYDROGEN, P381 Kresse G, 1996, PHYS REV B, V54, P11169, DOI 10.1103/PhysRevB.54.11169 Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0 Li L, 2012, J MATER CHEM, V22, P3127, DOI 10.1039/c1jm14936a Luo WF, 2004, J ALLOY COMPD, V385, P224, DOI 10.1016/j.jallcom.2004.05.004 MAMULA M, 1967, COLLECT CZECH CHEM C, V32, P884 PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671 Spisak D, 2005, SURF SCI, V582, P69, DOI 10.1016/j.susc.2005.03.005 Tollefson J, 2010, NATURE, V464, P1262, DOI 10.1038/4641262a VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892 Venables J. A., 2000, INTRO SURFACE THIN F Wang Y, 2011, PHYS REV B, V83, DOI 10.1103/PhysRevB.83.195419 Wong BM, 2011, J PHYS CHEM C, V115, P7778, DOI 10.1021/jp112258sZhang, Feng Wang, Yan Chou, M. Y.Chou, Mei-Yin/D-3898-2012US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DEFG02-97ER45632, DE-FG02-05ER46229]This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Awards DEFG02-97ER45632 and DE-FG02-05ER46229.Amer chemical socWashington
Hsing, CR, Wei CM, Chou MY. 2012. Quantum Monte Carlo investigations of adsorption energetics on graphene, Oct. Journal of Physics-Condensed Matter. 24:7., Number 39 Website
Abstract:
We have performed calculations of adsorption energetics on the graphene surface using the state-of-the-art diffusion quantum Monte Carlo method. Two types of configurations are considered in this work: the adsorption of a single O, F, or H atom on the graphene surface and the H-saturated graphene system (graphane). The adsorption energies are compared with those obtained from density functional theory with various exchange-correlation functionals. The results indicate that the approximate exchange-correlation functionals significantly overestimate the binding of O and F atoms on graphene, although the preferred adsorption sites are consistent. The energy errors are much less for atomic hydrogen adsorbed on the surface. We also find that a single O or H atom on graphene has a higher energy than in the molecular state, while the adsorption of a single F atom is preferred over the gas phase. In addition, the energetics of graphane is reported. The calculated equilibrium lattice constant turns out to be larger than that of graphene, at variance with a recent experimental suggestion.
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ISI Document Delivery No.: 007APTimes Cited: 0Cited Reference Count: 37Cited References: ANDERSON JB, 1976, J CHEM PHYS, V65, P4121, DOI 10.1063/1.432868 Balog R, 2010, NAT MATER, V9, P315, DOI [10.1038/nmat2710, 10.1038/NMAT2710] BENNETT AJ, 1971, PHYS REV B, V3, P1397, DOI 10.1103/PhysRevB.3.1397 Boukhvalov D.W., 2008, Physical Review B (Condensed Matter and Materials Physics), V77, DOI 10.1103/PhysRevB.77.035427 Casolo S, 2010, PHYS REV B, V81, DOI 10.1103/PhysRevB.81.205412 Casolo S, 2009, J CHEM PHYS, V130, DOI 10.1063/1.3072333 Casula M, 2006, PHYS REV B, V74, DOI 10.1103/PhysRevB.74.161102 CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566 Chan KT, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.235430 Clark SJ, 2005, Z KRISTALLOGR, V220, P567, DOI 10.1524/zkri.220.5.567.65075 Drummond ND, 2004, PHYS REV B, V70, DOI 10.1103/PhysRevB.70.235119 Duplock EJ, 2004, PHYS REV LETT, V92, DOI 10.1103/PhysRevLett.92.225502 Elias DC, 2009, SCIENCE, V323, P610, DOI 10.1126/science.1167130 Foulkes WMC, 2001, REV MOD PHYS, V73, P33, DOI 10.1103/RevModPhys.73.33 Giannozzi P., 2009, J PHYS-CONDENS MAT, V21, P1, DOI DOI 10.1088/0953-8984/21/39/395502 Grinberg I, 2002, J CHEM PHYS, V117, P2264, DOI 10.1063/1.1488596 Grossman JC, 2002, J CHEM PHYS, V117, P1434, DOI 10.1063/1.1487829 KATO T, 1957, COMMUN PUR APPL MATH, V10, P151, DOI 10.1002/cpa.3160100201 Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0 KRESSE G, 1994, PHYS REV B, V49, P14251, DOI 10.1103/PhysRevB.49.14251 Loh KP, 2010, J MATER CHEM, V20, P2277, DOI 10.1039/b920539j Needs RJ, 2010, J PHYS-CONDENS MAT, V22, DOI 10.1088/0953-8984/22/2/023201 PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048 PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671 Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865 POPLE JA, 1989, J CHEM PHYS, V90, P5622, DOI 10.1063/1.456415 RAJAGOPAL G, 1995, PHYS REV B, V51, P10591, DOI 10.1103/PhysRevB.51.10591 Reynolds R J, 1982, J CHEM PHYS, V77, P5593 Robinson JT, 2010, NANO LETT, V10, P3001, DOI 10.1021/nl101437p Sha X, 2001, SURF SCI, V496, P318 Sofo JO, 2007, PHYS REV B, V75, DOI 10.1103/PhysRevB.75.153401 UMRIGAR CJ, 1993, J CHEM PHYS, V99, P2865, DOI 10.1063/1.465195 Umrigar C J, 2007, Phys Rev Lett, V98, P110201, DOI 10.1103/PhysRevLett.98.110201 UMRIGAR CJ, 1988, PHYS REV LETT, V60, P1719, DOI 10.1103/PhysRevLett.60.1719 Xiang HJ, 2010, PHYS REV B, V82, DOI 10.1103/PhysRevB.82.035416 YIN MT, 1984, PHYS REV B, V29, P6996, DOI 10.1103/PhysRevB.29.6996 Zhang YK, 1998, PHYS REV LETT, V80, P890, DOI 10.1103/PhysRevLett.80.890Hsing, C. R. Wei, C. M. Chou, M. Y.Chou, Mei-Yin/D-3898-2012National Science Council of Taiwan [99-2112-M001-034-MY3]; National Center for Theoretical Sciences (NCTS) in Taiwan; US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-97ER45632]CMW acknowledges support from the National Science Council of Taiwan under Grant No. 99-2112-M001-034-MY3. CRH and CMW acknowledges support from the National Center for Theoretical Sciences (NCTS) in Taiwan. MYC acknowledges support from the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DE-FG02-97ER45632.Iop publishing ltdBristol
Xian, LD, Chou MY. 2012. Diffusion of Si and C atoms on and between graphene layers, Nov. Journal of Physics D-Applied Physics. 45:6., Number 45 Website
Abstract:
The growth of epitaxial graphene on SiC surfaces is accompanied by the evaporation of Si atoms during the growth process. The continuous loss of Si atoms takes place even after the surface graphene layers are formed. Understanding the atomic transport process involved is critical in establishing a growth mechanism to model and control the process. Using density functional theory, we have calculated the potential energy variation and studied the diffusion of Si and C atoms on a single layer of graphene and between graphene sheets. Our results show that Si atoms can move almost freely on graphene and between graphene layers, while C atoms have much larger diffusion barriers. This work provides a detailed description of the energetics of relevant processes in the growth of epitaxial graphene on SiC surfaces.
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ISI Document Delivery No.: 028VVTimes Cited: 0Cited Reference Count: 37Cited References: Ataca C, 2011, J APPL PHYS, V109, DOI 10.1063/1.3527067 BASKIN Y, 1955, PHYS REV, V100, P544, DOI 10.1103/PhysRev.100.544 Berger C, 2004, J PHYS CHEM B, V108, P19912, DOI 10.1021/jp040650f Berger C, 2006, SCIENCE, V312, P1191, DOI 10.1126/science.1125925 BLOCHL PE, 1994, PHYS REV B, V50, P17953, DOI 10.1103/PhysRevB.50.17953 Chan KT, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.235430 de Heer WA, 2011, P NATL ACAD SCI USA, V108, P16900, DOI 10.1073/pnas.1105113108 de Heer WA, 2007, SOLID STATE COMMUN, V143, P92, DOI 10.1016/j.ssc.2007.04.023 Dlubak B, 2012, NAT PHYS, V8, P557, DOI [10.1038/nphys2331, 10.1038/NPHYS2331] Drabinska A, 2010, PHYS REV B, V81, DOI 10.1103/PhysRevB.81.245410 Emtsev KV, 2009, NAT MATER, V8, P203, DOI [10.1038/nmat2382, 10.1038/NMAT2382] Geim AK, 2007, NAT MATER, V6, P183, DOI 10.1038/nmat1849 Grimme S, 2006, J COMPUT CHEM, V27, P1787, DOI 10.1002/jcc.20495 Hannon JB, 2011, PHYS REV LETT, V107, DOI 10.1103/PhysRevLett.107.166101 Hannon JB, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.241404 Hass J, 2008, J PHYS-CONDENS MAT, V20, DOI 10.1088/0953-8984/20/32/323202 Hass J, 2006, APPL PHYS LETT, V89, DOI 10.1063/1.2358299 Huang H, 2008, ACS NANO, V2, P2513, DOI 10.1021/nn800711v Hupalo M, 2009, PHYS REV B, V80, DOI 10.1103/PhysRevB.80.041401 KRESSE G, 1993, PHYS REV B, V47, P558, DOI 10.1103/PhysRevB.47.558 Kresse G, 1999, PHYS REV B, V59, P1758, DOI 10.1103/PhysRevB.59.1758 Lauffer P, 2008, PHYS REV B, V77, DOI 10.1103/PhysRevB.77.155426 Lehtinen PO, 2003, PHYS REV LETT, V91, DOI 10.1103/PhysRevLett.91.017202 Lin Y. M., 2012, SCIENCE, V327, P662 Ma Y, 2007, PHYS REV B, V76, DOI 10.1103/PhysRevB.76.075419 Maassen T, 2012, NANO LETT, V12, P1498, DOI 10.1021/nl2042497 Momma K, 2011, J APPL CRYSTALLOGR, V44, P1272, DOI 10.1107/S0021889811038970 Moon JS, 2009, IEEE ELECTR DEVICE L, V30, P650, DOI 10.1109/LED.2009.2020699 Norimatsu W, 2011, PHYS REV B, V84, DOI 10.1103/PhysRevB.84.035424 Nyakiti LO, 2012, NANO LETT, V12, P1749, DOI 10.1021/nl203353f Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865 Tanaka S, 2010, PHYS REV B, V81, DOI 10.1103/PhysRevB.81.041406 Tromp RM, 2009, PHYS REV LETT, V102, DOI 10.1103/PhysRevLett.102.106104 Tsetseris L, 2009, CARBON, V47, P901, DOI 10.1016/j.carbon.2008.12.002 Uramoto Y, 2010, J PHYS SOC JPN, V79, DOI 10.1143/JPSJ.79.074605 VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892 Virojanadara C, 2008, PHYS REV B, V78, DOI 10.1103/PhysRevB.78.245403Xian, Lede Chou, M. Y.Chou, Mei-Yin/D-3898-2012US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DEFG02-97ER45632]; National Science Foundation [DMR-08-20382]; Office of Science of the US Department of Energy [DE-AC02-05CH11231]; Georgia Tech MRSECThe authors acknowledge support from the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No DEFG02-97ER45632 and from the Georgia Tech MRSEC(funded by the National Science Foundation under Grants No DMR-08-20382). This research used computational resources at the National Energy Research Scientific Computing Center (supported by the Office of Science of the US Department of Energy under Contract No DE-AC02-05CH11231).Iop publishing ltdBristol
Sun, YY, Ruan WY, Gao XF, Bang J, Kim YH, Lee K, West D, Liu X, Chan TL, Chou MY, Zhang SB. 2012. Phase diagram of graphene nanoribbons and band-gap bifurcation of Dirac fermions under quantum confinement, May. Physical Review B. 85:5., Number 19 Website
Abstract:
A p-T phase diagram of graphene nanoribbons (GNRs) terminated by hydrogen atoms is established based on first-principles calculations, where the stable phase at standard conditions (25 degrees C and 1 bar) is found to be a zigzag GNR (zzGNR). The stability of this new GNR is understood based on an electron-counting model, which predicts semiconducting nonmagnetic zzGNRs. Quantum confinement of Dirac fermions in the stable zzGNRs is found to be qualitatively different from that in ordinary semiconductors. Bifurcation of the band gap is predicted to take place, leading to the formation of polymorphs with distinct band gaps but equal thermodynamic stability. A tight-binding model analysis reveals the role of edge symmetry on the band-gap bifurcation.
Notes:
ISI Document Delivery No.: 950KSTimes Cited: 1Cited Reference Count: 34Cited References: Bai JW, 2009, NANO LETT, V9, P2083, DOI 10.1021/nl900531n Barone V, 2006, NANO LETT, V6, P2748, DOI 10.1021/nl0617033 Cai JM, 2010, NATURE, V466, P470, DOI 10.1038/nature09211 Elias AL, 2010, NANO LETT, V10, P366, DOI 10.1021/nl901631z Gallagher P, 2010, PHYS REV B, V81, DOI 10.1103/PhysRevB.81.115409 Geim AK, 2007, NAT MATER, V6, P183, DOI 10.1038/nmat1849 Girit CO, 2009, SCIENCE, V323, P1705, DOI 10.1126/science.1166999 Han MY, 2010, PHYS REV LETT, V104, DOI 10.1103/PhysRevLett.104.056801 Han MY, 2007, PHYS REV LETT, V98, DOI 10.1103/PhysRevLett.98.206805 Hou ZF, 2011, J PHYS CHEM C, V115, P5392, DOI 10.1021/jp110879d Jia XT, 2009, SCIENCE, V323, P1701, DOI 10.1126/science.1166862 Jiao LY, 2010, NAT NANOTECHNOL, V5, P321, DOI [10.1038/nnano.2010.54, 10.1038/NNANO.2010.54] Jiao LY, 2009, NATURE, V458, P877, DOI 10.1038/nature07919 Kosynkin DV, 2009, NATURE, V458, P872, DOI 10.1038/nature07872 Krauss B, 2010, NANO LETT, V10, P4544, DOI 10.1021/nl102526s Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0 Kresse G, 1999, PHYS REV B, V59, P1758, DOI 10.1103/PhysRevB.59.1758 Li XL, 2008, SCIENCE, V319, P1229, DOI 10.1126/science.1150878 Liao L, 2010, NANO LETT, V10, P1917, DOI 10.1021/nl100840z Martin I, 2009, PHYS REV B, V79, DOI 10.1103/PhysRevB.79.235132 Nakada K, 1996, PHYS REV B, V54, P17954, DOI 10.1103/PhysRevB.54.17954 Novoselov KS, 2004, SCIENCE, V306, P666, DOI 10.1126/science.1102896 Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865 Querlioz D, 2008, APPL PHYS LETT, V92, DOI 10.1063/1.2838354 Reuter K, 2002, PHYS REV B, V65, DOI 10.1103/PhysRevB.65.035406 Ritter KA, 2009, NAT MATER, V8, P235, DOI [10.1038/nmat2378, 10.1038/NMAT2378] Son YW, 2006, PHYS REV LETT, V97, DOI 10.1103/PhysRevLett.97.216803 Stampfer C, 2009, PHYS REV LETT, V102, DOI 10.1103/PhysRevLett.102.056403 Wakabayashi K, 2007, PHYS REV LETT, V99, DOI 10.1103/PhysRevLett.99.036601 Wang XR, 2008, PHYS REV LETT, V100, DOI 10.1103/PhysRevLett.100.206803 Warner JH, 2009, NAT NANOTECHNOL, V4, P500, DOI [10.1038/nnano.2009.194, 10.1038/NNANO.2009.194] Wassmann T, 2008, PHYS REV LETT, V101, DOI 10.1103/PhysRevLett.101.096402 Yang L, 2007, PHYS REV LETT, V99, DOI 10.1103/PhysRevLett.99.186801 Yoon Y, 2007, APPL PHYS LETT, V91, DOI 10.1063/1.2769764Sun, Y. Y. Ruan, W. Y. Gao, Xingfa Bang, Junhyeok Kim, Yong-Hyun Lee, Kyuho West, D. Liu, Xin Chan, T-L. Chou, M. Y. Zhang, S. B.Kim, Yong-Hyun/C-2045-2011; Lee, Kyuho/B-9370-2008; West, Damien/F-8616-2012; Liu, Xin/G-3303-2012; Chou, Mei-Yin/D-3898-2012; Krausnick, Jennifer/D-6291-2013; Zhang, Shengbai/D-4885-2013Lee, Kyuho/0000-0001-9325-3717; Liu, Xin/0000-0002-4422-4108;US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DEFG02-97ER45632]; NSF [DMR-1104994]; DOE [DE-SC0002623]; China MOST [2012CB934001]; NERSC under US DOE [DE-AC02-05CH11231]W.Y.R. and M.Y.C. acknowledge support from the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Award No. DEFG02-97ER45632. The work at RPI was supported by the NSF (Grant No. DMR-1104994) and the DOE (Grant No. DE-SC0002623). X. G. was partially supported by the China MOST 973 program (Grant No. 2012CB934001). The supercomputer time was provided by NERSC under US DOE Grant No. DE-AC02-05CH11231 and CCNI at RPI.1Amer physical socCollege pk
Barraza-Lopez, S, Kindermann M, Chou MY. 2012. Charge Transport through Graphene Junctions with Wetting Metal Leads, Jul. Nano Letters. 12:3424-3430., Number 7 Website
Abstract:
Graphene is believed to be an excellent candidate material for next-generation electronic devices. However, one needs to take into account the nontrivial effect of metal contacts in order to precisely control the charge injection and extraction processes. We have performed transport calculations for graphene junctions with wetting metal leads (metal leads that bind covalently to graphene) using nonequilibrium Green's functions and density functional theory. Quantitative information is provided on the increased resistance with respect to ideal contacts and on the statistics of current fluctuations. We find that charge transport through the studied two-terminal graphene junction with Ti contacts is pseudo-diffusive up to surprisingly high energies.
Notes:
ISI Document Delivery No.: 972QYTimes Cited: 0Cited Reference Count: 37Cited References: Artacho E, 2008, J PHYS-CONDENS MAT, V20, DOI 10.1088/0953-8984/20/6/064208 Barraza-Lopez S, 2010, PHYS REV LETT, V104, DOI 10.1103/PhysRevLett.104.076807 Beenakker C, 2003, PHYS TODAY, V56, P37, DOI 10.1063/1.1583532 Blake P, 2009, SOLID STATE COMMUN, V149, P1068, DOI 10.1016/j.ssc.2009.02.039 Cayssol J, 2009, PHYS REV B, V79, DOI 10.1103/PhysRevB.79.075428 Danneau R, 2008, PHYS REV LETT, V100, DOI 10.1103/PhysRevLett.100.196802 Darancet P, 2009, PHYS REV LETT, V102, DOI 10.1103/PhysRevLett.102.136803 DiCarlo L, 2008, PHYS REV LETT, V100, DOI 10.1103/PhysRevLett.100.156801 Do VN, 2010, J PHYS-CONDENS MAT, V22, DOI 10.1088/0953-8984/22/42/425301 Du X, 2008, NAT NANOTECHNOL, V3, P491, DOI 10.1038/nnano.2008.199 Giovannetti G, 2008, PHYS REV LETT, V101, DOI 10.1103/PhysRevLett.101.026803 Golizadeh-Mojarad R, 2009, PHYS REV B, V79, DOI 10.1103/PhysRevB.79.085410 Han MY, 2007, PHYS REV LETT, V98, DOI 10.1103/PhysRevLett.98.206805 Hannes WR, 2011, PHYS REV B, V84, DOI 10.1103/PhysRevB.84.045414 Heersche HB, 2007, NATURE, V446, P56, DOI 10.1038/nature05555 Huard B, 2008, PHYS REV B, V78, DOI 10.1103/PhysRevB.78.121402 Jiao LY, 2010, NAT NANOTECHNOL, V5, P321, DOI [10.1038/nnano.2010.54, 10.1038/NNANO.2010.54] Khomyakov P., 2009, PHYS REV B, V79 Khomyakov PA, 2010, PHYS REV B, V82, DOI 10.1103/PhysRevB.82.115437 Lee EJH, 2008, NAT NANOTECHNOL, V3, P486, DOI 10.1038/nnano.2008.172 Leonard F, 2011, NAT NANOTECHNOL, V6, P773, DOI [10.1038/nnano.2011.196, 10.1038/NNANO.2011.196] Malec CE, 2011, J APPL PHYS, V109, DOI 10.1063/1.3554480 Nagashio K, 2010, APPL PHYS LETT, V97, DOI 10.1063/1.3491804 NAZAROV YV, 1994, PHYS REV LETT, V73, P134, DOI 10.1103/PhysRevLett.73.134 Nouchi R, 2010, APPL PHYS LETT, V96, DOI 10.1063/1.3456383 Novoselov KS, 2004, SCIENCE, V306, P666, DOI 10.1126/science.1102896 Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865 Robinson JA, 2011, APPL PHYS LETT, V98, DOI 10.1063/1.3549183 Rocha AR, 2005, NAT MATER, V4, P335, DOI 10.1038/nmat1349 Saito R, 2000, PHYS REV B, V61, P2981, DOI 10.1103/PhysRevB.61.2981 Stadler R, 2006, PHYS REV B, V74, DOI 10.1103/PhysRevB.74.161405 TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993 Tworzydlo J, 2006, PHYS REV LETT, V96, DOI 10.1103/PhysRevLett.96.246802 Varykhalov A, 2010, PHYS REV B, V82, DOI 10.1103/PhysRevB.82.121101 Venugopal A, 2010, APPL PHYS LETT, V96, DOI 10.1063/1.3290248 Xia FN, 2011, NAT NANOTECHNOL, V6, P179, DOI [10.1038/nnano.2011.6, 10.1038/NNANO.2011.6] Zhang YB, 2005, NATURE, V438, P201, DOI 10.1038/nature04235Barraza-Lopez, Salvador Kindermann, Markus Chou, M. Y.Chou, Mei-Yin/D-3898-2012U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DEFG02-97ER45632]; National Science Foundation [DMR-10-55799, DMR-08-20382]; Georgia Tech MRSECWe thank L. Xian, P. Thibado, K. Park, and M. Kuroda for helpful discussions. S.B.-L. and M.Y.C. acknowledge the support by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award No. DEFG02-97ER45632. M.K. is supported by the National Science Foundation (DMR-10-55799). We thank the support within the Georgia Tech MRSEC, funded by the National Science Foundation (DMR-08-20382), and computer support from Teragrid (TG-PHY090002, NCSA's Ember and PSC's Blacklight).Amer chemical socWashington
Wang, ZF, Liu F, Chou MY. 2012. Fractal Landau-Level Spectra in Twisted Bilayer Graphene, Jul. Nano Letters. 12:3833-3838., Number 7 Website
Abstract:
The Hofstadter butterfly spectrum for Landau levels in a two-dimensional periodic lattice is a rare example exhibiting fractal properties in a truly quantum system. However, the observation of this physical phenomenon in a conventional material will require a magnetic field strength several orders of magnitude larger than what can be produced in a modern laboratory. It turns out that for a specific range of rotational angles twisted bilayer graphene serves as a special system with a fractal energy spectrum under laboratory accessible magnetic field strengths. This unique feature arises from an intriguing electronic structure induced by the interlayer coupling. Using a recursive tight-binding method, we systematically map out the spectra of these Landau levels as a function of the rotational angle. Our results give a complete description of LLs in twisted bilayer graphene for both commensurate and incommensurate rotational angles and provide quantitative predictions of magnetic field strengths for observing the fractal spectra in these graphene systems.
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Yan, JA, Varga K, Chou MY. 2012. Optical phonon anomaly in Bernal stacked bilayer graphene with ultrahigh carrier densities, Jul. Physical Review B. 86:5., Number 3 Website
Abstract:
Electron-phonon coupling (EPC) in Bernal stacked bilayer graphene (BLG) at different doping levels is studied by first-principles calculations. The phonons considered are long-wavelength high-energy symmetric and antisymmetric optical modes. Both are shown to have distinct EPC-induced phonon linewidths and frequency shifts as a function of the Fermi level E-F. We find that the antisymmetric mode has a strong coupling with the lowest two conduction bands when the Fermi level E-F is nearly 0.5 eV above the neutrality point, giving rise to a giant linewidth (more than 100 cm(-1)) and a significant frequency softening (similar to 60 cm(-1)). Our ab initio calculations show that the origin of the dramatic change arises from the unusual band structure in BLG. The results highlight the band structure effects on the EPC in BLG in the high-carrier-density regime.
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