Electric Field and Strain Effect on Graphene-MoS2 Hybrid Structure: Ab Initio Calculations

Journal of Physical Chemistry Letters

Volumn 6, Issue 16, 2015, Pages 3269-3275

  Liu, Xingen ^a   Li, Zhongyao ^a  

^a UNIVERSITY OF SHANGHAI FOR SCIENCE AND TECHNOLOGY   (China)

Author keywords

density functional theory; electric field; graphene; hybrid structure; molybdenum disulfide; strain effect

Indexed keywords

CALCULATIONS; CHARGE TRANSFER; ELECTRIC FIELDS; ELECTRONIC STRUCTURE; ENERGY GAP; GRAPHENE; HETEROJUNCTIONS; LATTICE CONSTANTS; LAYERED SEMICONDUCTORS; MOLYBDENUM COMPOUNDS; SCHOTTKY BARRIER DIODES; SULFUR COMPOUNDS;

AB INITIO CALCULATIONS; ELECTRIC FIELD INTENSITIES; EXTERNAL ELECTRIC FIELD; HYBRID STRUCTURE; MOLYBDENUM DISULFIDE; SCHOTTKY BARRIERS; STRAIN EFFECT; VERTICAL ELECTRIC FIELDS;

DENSITY FUNCTIONAL THEORY;

EID: 84939780985     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.5b01233     Document Type: Article

References (73)

1. Novoselov, K.; Geim, A.; Morozov, S.; Jiang, D.; Zhang, Y.; Dubonos, S.; Grigorieva, I.; Firsov, A. Electric Field Effect in Atomically Thin Carbon Films Science 2004, 306, 666-669 10.1126/science.1102896
2. Zhang, L.; Zhao, S.; Tian, X.; Zhao, X. Layered Graphene Oxide Nanostructures with Sandwiched Conducting Polymers as Supercapacitor Electrodes Langmuir 2010, 26, 17624-17628 10.1021/la103413s
3. 2 Nanosheets and Their Electrochemical Performance for Supercapacitors Eur. J. Inorg. Chem. 2013, 2013, 4832-4838 10.1002/ejic.201300525
4. Lei, S.; Ge, L.; Najmaei, S.; George, A.; Kappera, R.; Lou, J.; Chhowalla, M.; Yamaguchi, H.; Gupta, G.; Vajtai, R. et al. Evolution of the Electronic Band Structure and Efficient Photo-Detection in Atomic Layers of InSe ACS Nano 2014, 8, 1263-1272 10.1021/nn405036u
5. 2 Nanoribbons J. Phys. Chem. Lett. 2012, 3, 2934-2941 10.1021/jz301339e
6. Liu, G.; Zhang, J.; Tan, C.; Tansu, N. Efficiency-Droop Suppression by Using Large-Bandgap AlGaInN Thin Barrier Layers in InGaN Quantum-Well Light-Emitting Diodes IEEE Photonics J. 2013, 5, 2201011 10.1109/JPHOT.2013.2255028
7. Mariotti, D.; Mitra, S.; Svrcek, V. Surface-Engineered Silicon Nanocrystals Nanoscale 2013, 5, 1385-1398 10.1039/c2nr33170e
8. Zhang, Y.; Tang, T.; Girit, C.; Hao, Z.; Martin, M. C.; Zettl, A.; Crommie, M. F.; Shen, Y.; Wang, F. Direct Observation of a Widely Tunable Bandgap in Bilayer Graphene Nature 2009, 459, 820-823 10.1038/nature08105
9. 2 Field-Effect Transistors ACS Nano 2011, 5, 7707-7712 10.1021/nn202852j
10. 2 Nanoribbons by Strain Engineering J. Phys. Chem. C 2012, 116, 11752-11757 10.1021/jp3015782
11. Wilson, J. A.; Yoffe, A. D. The Transition Metal Dichalcogenides. Discussion and Interpretation of the Observed Optical, Electrical and Structural Properties Adv. Phys. 1969, 18, 193-335 10.1080/00018736900101307
12. 2 Phys. Rev. Lett. 1973, 30, 784-787 10.1103/PhysRevLett.30.784
13. 2. I. Band-Structure Calculations and Photoelectron Spectroscopy Phys. Rev. B: Condens. Matter Mater. Phys. 1987, 35, 6195-6202 10.1103/PhysRevB.35.6195
14. 2 Nanoparticles J. Phys. Chem. C 2007, 111, 16192-16196 10.1021/jp075424v
15. Mdleleni, M.; Hyeon, T.; Suslick, K. Sonochemical Synthesis of Nanostructured Molybdenum Sulfide J. Am. Chem. Soc. 1998, 120, 6189-6190 10.1021/ja9800333
16. 2 as Potential Solid-State Lubricants Nature 1997, 387, 791-793 10.1038/42910
17. 2 Transistors Nat. Nanotechnol. 2011, 6, 147-150 10.1038/nnano.2010.279
18. 2: A New Direct-Gap Semiconductor Phys. Rev. Lett. 2010, 105, 136805 10.1103/PhysRevLett.105.136805
19. 2 Nano Lett. 2010, 10, 1271-1275 10.1021/nl903868w
20. 2/Graphene Heterostructures ACS Nano 2013, 7, 3246-3252 10.1021/nn3059136
21. Choi, M. S.; Lee, G.; Yu, Y.; Lee, D.; Lee, S. H.; Kim, P.; Hone, J.; Yoo, W. J. Controlled Charge Trapping by Molybdenum Disulphide and Graphene in Ultrathin Heterostructured Memory Devices Nat. Commun. 2013, 4, 1624 10.1038/ncomms2652
22. 2 Hybrid Technology for Large-Scale Two-Dimensional Electronics Nano Lett. 2014, 14, 3055-3063 10.1021/nl404795z
23. 2 Hybrid Structures for Multifunctional Photoresponsive Memory Devices Nat. Nanotechnol. 2013, 8, 826-830 10.1038/nnano.2013.206
24. 2 Hybrid Phototransistor Small 2014, 10, 2300-2306 10.1002/smll.201303670
25. 2 Hybrids Appl. Phys. Lett. 2013, 103, 251607 10.1063/1.4852615
26. 2 Heterostructures Nano Lett. 2014, 14, 2039-2045 10.1021/nl500212s
27. 2/Graphene Nanosheet Composites with Extraordinarily High Electrochemical Performance for Lithium Ion Batteries Chem. Commun. 2011, 47, 4252-4254 10.1039/c1cc10631g
28. 2-Carbon Interoverlapped Superstructure: Engineering Ideal Atomic Interface for Lithium Ion Storage Adv. Mater. 2015, 27, 3687-3695 10.1002/adma.201501059
29. 2/Graphene Aerogels ACS Nano 2015, 9, 4698-4705 10.1021/acsnano.5b00087
30. 2 /Graphene Hybrid Nanoflowers with Enhanced Electrochemical Performances as Anode for Lithium-Ion Batteries J. Phys. Chem. C 2015, 119, 7959-7968 10.1021/acs.jpcc.5b00890
31. 2 /Graphene Nanocomposite as a Highperformance Anode for Lithium Ion Batteries J. Mater. Chem. A 2014, 2, 13109-13115 10.1039/C4TA01644K
32. 2 Heterostructures Sci. Rep. 2014, 4, 3826 10.1038/srep03826
33. 2 Monolayer: An ab Initio Study Nanoscale 2011, 3, 3883-3887 10.1039/c1nr10577a
34. Gholizadeh, R.; Yu, Y. Work Functions of Pristine and Heteroatom-Doped Graphenes under Different External Electric Fields: An ab Initio DFT Study J. Phys. Chem. C 2014, 118, 28274-28282 10.1021/jp5095195
35. Ceperley, D. M.; Alder, B. J. Ground State of the Electron Gas by a Stochastic Method Phys. Rev. Lett. 1980, 45, 566-569 10.1103/PhysRevLett.45.566
36. 2 as Predicted by Screened Hybrid Density Functional Theory Appl. Phys. Lett. 2011, 99, 261908 10.1063/1.3672219
37. Feng, J.; Qian, X.; Huang, C.; Li, J. Strain-Engineered Artificial Atom as a Broad-Spectrum Solar Energy Funnel Nat. Photonics 2012, 6, 866-872 10.1038/nphoton.2012.285
38. 2 Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 87, 155304 10.1103/PhysRevB.87.155304
39. Lee, B.; Han, S.; Kim, Y. First-Principles Study of Preferential Sites of Hydrogen Incorporated in Epitaxial Graphene on 6H-SiC(0001) Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 075432 10.1103/PhysRevB.81.075432
40. Kang, M. H.; Jung, S. C.; Park, J. W. Density Functional Study of the Au-Intercalated Graphene/Ni(111) Surface Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 82, 085409 10.1103/PhysRevB.82.085409
41. 2(111): Density Functional Theory Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 83, 153413 10.1103/PhysRevB.83.153413
42. Giovannetti, G.; Khomyakov, P. A.; Brocks, G.; Kelly, P. J.; van den Brink, J. Substrate-Induced Band Gap in Graphene on Hexagonal Boron Nitride: Ab Initio Density Functional Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 76, 073103 10.1103/PhysRevB.76.073103
43. 2 Phys. Rev. Lett. 2011, 106, 106801 10.1103/PhysRevLett.106.106801
44. Okada, S. Semiconducting Electronic Structure of Graphene Adsorbed on Insulating Substrate: Fragility of the Graphene Linear Dispersion Band Jpn. J. Appl. Phys. 2010, 49, 020204 10.1143/JJAP.49.020204
45. 2 J. Phys. Chem. C 2013, 117, 15347-15353 10.1021/jp404080z
46. 2 Revealed by Triply Resonant Raman Scattering Phys. Rev. Lett. 2013, 111, 126801 10.1103/PhysRevLett.111.126801
47. Cao, C.; Wu, M.; Jiang, J.; Cheng, H. Transition Metal Adatom and Dimer Adsorbed on Graphene: Induced Magnetization and Electronic Structures Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 205424 10.1103/PhysRevB.81.205424
48. Vanin, M.; Mortensen, J. J.; Kelkkanen, A. K.; Garcia-Lastra, J. M.; Thygesen, K. S.; Jacobsen, K. W. Graphene on Metals: A van der Waals Density Functional Study Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 081408 10.1103/PhysRevB.81.081408
49. Varykhalov, A.; Sanchez-Barriga, J.; Shikin, A. M.; Biswas, C.; Vescovo, E.; Rybkin, A.; Marchenko, D.; Rader, O. Electronic and Magnetic Properties of Quasifreestanding Graphene on Ni Phys. Rev. Lett. 2008, 101, 157601 10.1103/PhysRevLett.101.157601
50. Gruneis, A.; Vyalikh, D. V. Tunable Hybridization Between Electronic States of Graphene and a Metal Surface Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 77, 193401 10.1103/PhysRevB.77.193401
51. Gamo, Y.; Nagashima, A.; Wakabayashi, M.; Terai, M.; Oshima, C. Atomic Structure of Monolayer Graphite Formed on Ni(111) Surf. Sci. 1997, 374, 61-64 10.1016/S0039-6028(96)00785-6
52. Gowtham, S.; Scheicher, R. H.; Ahuja, R.; Pandey, R.; Karna, S. P. Physisorption of Nucleobases on Graphene: Density-Functional Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 76, 033401 10.1103/PhysRevB.76.033401
53. Tran, F.; Laskowski, R.; Blaha, P.; Schwarz, K. Performance on Molecules, Surfaces, and Solids of the Wu-Cohen GGA Exchange-Correlation Energy Functional Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 75, 115131 10.1103/PhysRevB.75.115131
54. Sachs, B.; Wehling, T. O.; Katsnelson, M. I.; Lichtenstein, A. I. Adhesion and Electronic Structure of Graphene on Hexagonal Boron Nitride Substrates Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 195414 10.1103/PhysRevB.84.195414
55. Hasegawa, M.; Nishidate, K. Semiempirical Approach to the Energetics of Interlayer Binding in Graphite Phys. Rev. B: Condens. Matter Mater. Phys. 2004, 70, 205431 10.1103/PhysRevB.70.205431
56. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775 10.1103/PhysRevB.59.1758
57. Kresse, G.; Furthmuller, J. Efficiency of ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50 10.1016/0927-0256(96)00008-0
58. Kresse, G.; Furthmuller, J. Efficient Iterative Schemes for ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
59. Zhu, Z. Y.; Cheng, Y. C.; Schwingenschlogl, U. Giant Spin-Orbit-Induced Spin Splitting in Two-Dimensional Transition-Metal Dichalcogenide Semiconductors Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 153402 10.1103/PhysRevB.84.153402
60. Baskin, Y.; Meyer, L. Lattice Constants of Graphite at Low Temperatures Phys. Rev. 1955, 100, 544 10.1103/PhysRev.100.544
61. 2-Graphene Heterostructures Appl. Phys. Lett. 2014, 105, 031603 10.1063/1.4891430
62. 2/Graphene Heterojunction Contacts Nano Lett. 2014, 14, 4511-4516 10.1021/nl5015316
63. 2: On Demand Generation of a Single-Layer Semiconductor Nano Lett. 2012, 12, 3187-3192 10.1021/nl301164v
64. 2 Nano Res. 2012, 5, 43-48 10.1007/s12274-011-0183-0
65. 2 Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 235407 10.1103/PhysRevB.85.235407
66. 2 Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 045409 10.1103/PhysRevB.84.045409
67. 2 Nano Lett. 2013, 13, 3626-3630 10.1021/nl4014748
68. 2 Nano Lett. 2013, 13, 2931-2936 10.1021/nl4013166
69. 2 Monolayer Solid State Commun. 2012, 152, 909-913 10.1016/j.ssc.2012.02.005
70. 2 (M = Mo, Nb, W, Ta; X = S, Se, Te) Monolayers Phys. B 2011, 406, 2254-2260 10.1016/j.physb.2011.03.044
71. 2: Many-Body Effects and Diversity of Exciton States Phys. Rev. Lett. 2013, 111, 216805 10.1103/PhysRevLett.111.216805
72. Lebègue, S.; Eriksson, O. Electronic Structure of Two-Dimensional Crystals from ab Initio Theory Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 79, 115409 10.1103/PhysRevB.79.115409
73. 2 and Other Group-VI Dichalcogenides Phys. Rev. Lett. 2012, 108, 196802 10.1103/PhysRevLett.108.196802