Tuning electronic and magnetic properties of early transition-metal dichalcogenides via tensile strain

Journal of Physical Chemistry C

Volumn 118, Issue 13, 2014, Pages 7242-7249

  Guo, Hongyan ^a,b   Lu, Ning ^c,d   Wang, Lu ^a,d   Wu, Xiaojun ^a,e   Zeng, Xiao Cheng ^b,e  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b UNIVERSITY OF NEBRASKA LINCOLN   (United States)

^c ANHUI NORMAL UNIVERSITY   (China)

^d UNIVERSITY OF NEBRASKA AT OMAHA   (United States)

^e UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BANDGAP TRANSITION; DICHALCOGENIDES; EFFECTIVE APPROACHES; ELECTRONIC AND MAGNETIC PROPERTIES; ELECTRONIC BAND GAPS; FIRST-PRINCIPLES STUDY; SPINTRONIC APPLICATIONS; STRAIN ENGINEERING;

CALCULATIONS; ELECTRONIC PROPERTIES; ENERGY GAP; FERROMAGNETISM; MAGNETIC PROPERTIES; MONOLAYERS; SCANDIUM; SCANDIUM COMPOUNDS; TRANSITION METALS;

TENSILE STRAIN;

EID: 84898076334     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp501734s     Document Type: Article

References (49)

1. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Electric Field Effect in Atomically Thin Carbon Films Science 2004, 306, 666-669
2. Lu, N.; Li, Z.; Yang, J. Electronic Structure Engineering via On-Plane Chemical Functionalization: A Comparison Study on Two-Dimensional Polysilane and Graphane J. Phys. Chem. C 2009, 113, 16741-16746
3. Guo, H.; Zhao, Y.; Lu, N.; Kan, E.; Zeng, X. C.; Wu, X.; Yang, J. Tunable Magnetism in a Nonmetal-Substituted ZnO Monolayer: A First-Principles Study J. Phys. Chem. C 2012, 116, 11336-11342
4. Dai, J.; Wu, X.; Yang, J.; Zeng, X. C. Unusual Metallic Microporous Boron Nitride Networks J. Phys. Chem. Lett. 2013, 4, 3484-3488
5. 2 Nanoribbons: High Stability and Unusual Electronic and Magnetic Properties J. Am. Chem. Soc. 2008, 130, 16739-16744
6. Lu, N.; Guo, H.; Wang, L.; Wu, X.; Zeng, X. C. Van der Waals trilayers and superlattices: Modification of electronic structures of MoS2 by intercalation. Nanoscale 2014, 6, doi:10.1039/C4NR00783B.
7. 2: A New Direct-Gap Semiconductor Phys. Rev. Lett. 2010, 105, 136805
8. 2 Nano Lett. 2010, 10, 1271-1275
9. Chhowalla, M.; Shin, H. S.; Eda, G.; Li, L.-J.; Loh, K. P.; Zhang, H. The Chemistry of Two-Dimensional Layered Transition Metal Dichalcogenide Nanosheets Nat. Chem. 2013, 5, 263-275
10. Lu, A. J.; Zhang, R. Q.; Lee, S. T. Stress-Induced Band Gap Tuning in 112 Silicon Nanowires Appl. Phys. Lett. 2007, 91, 263107
11. Zhang, Z.; Guo, W. Energy-Gap Modulation of BN Ribbons by Transverse Electric Fields: First-Principles Calculations Phys. Rev. B 2008, 77, 075403
12. Ramasubramaniam, A.; Naveh, D.; Towe, E. Tunable Band Gaps in Bilayer Transition-Metal Dichalcogenides Phys. Rev. B 2011, 84, 205325
13. Zhang, C.; De Sarkar, A.; Zhang, R.-Q. Strain Induced Band Dispersion Engineering in Si Nanosheets J. Phys. Chem. C 2011, 115, 23682-23687
14. 2 by Vertical Electric Field: A First-Principles Investigation J. Phys. Chem. C 2012, 116, 21556-21562
15. Johari, P.; Shenoy, V. B. Tuning the Electronic Properties of Semiconducting Transition Metal Dichalcogenides by Applying Mechanical Strains ACS Nano 2012, 6, 5449-5456
16. 2 Semiconductors (M= Mo, W; X= S, Se, Te) Phys. Rev. B 2012, 85, 033305
17. 2 Monolayers (X= S, Se) and Their Strain-Induced Tunable Magnetic Properties ACS Nano 2012, 6, 1695-1701
18. 2 ACS Nano 2012, 6, 9727-9736
19. Bhattacharyya, S.; Singh, A. K. Semiconductor-Metal Transition in Semiconducting Bilayer Sheets of Transition-Metal Dichalcogenides Phys. Rev. B 2012, 86, 075454
20. 2 under Elastic Strain Phys. Lett. A 2012, 376, 1166-1170
21. 2 Nano Lett. 2013, 13, 3626-3630
22. Kou, L.; Frauenheim, T.; Chen, C. Nanoscale Multilayer Transition-Metal Dichalcogenide Heterostructures: Band Gap Modulation by Interfacial Strain and Spontaneous Polarization J. Phys. Chem. Lett. 2013, 4, 1730-1746
23. 2 Sheet ACS Nano 2013, 7, 7126-7131
24. Zhang, Z.; Guo, W.; Yakobson, B. I. Self-Modulated Band Gap in Boron Nitride Nanoribbons and Hydrogenated Sheets Nanoscale 2013, 5, 6381-6387
25. 2 Nano Lett. 2013, 13, 2931-2936
26. 2 Nano Lett. 2013, 13, 5361-5366
27. 2 Phys. Rev. B 2013, 88, 121301
28. 2 Heterobilayers: Bandgap Engineering via Tensile Strain or External Electrical Field Nanoscale 2014, 6, 2879-2886
29. 2 monolayer, bilayer, nanoribbons and nanotubes Phys. Chem. Chem. Phys. 2012, 14, 13035-13040
30. 2: Noble-Transition-Metal Dichalcogenides Angew. Chem. Int. Ed. 2014, 53, 3015-3018
31. Coleman, J. N.; Lotya, M.; ONeill, A.; Bergin, S. D.; King, P. J.; Khan, U.; Young, K.; Gaucher, A.; De, S.; Smith, R. J. Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials Science 2011, 331, 568-571
32. Smith, R. J.; King, P. J.; Lotya, M.; Wirtz, C.; Khan, U.; De, S.; ONeill, A.; Duesberg, G. S.; Grunlan, J. C.; Moriarty, G. Large-Scale Exfoliation of Inorganic Layered Compounds in Aqueous Surfactant Solutions Adv. Mater. 2011, 23, 3944-3948
33. Zhang, X.; Xie, Y. Recent Advances in Free-Standing Two-Dimensional Crystals with Atomic Thickness: Design, Assembly and Transfer sStrategies Chem. Soc. Rev. 2013, 42, 8187-8199
34. 2 Sci. Rep. 2013, 3, 2593
35. Zhuang, H. L.; Hennig, R. G. Computational Search for Single-Layer Transition-Metal Dichalcogenide Photocatalysts J. Phys. Chem. C 2013, 117, 20440-20445
36. 2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure J. Phys. Chem. C 2012, 116, 8983-8999
37. 2 ACS Nano 2011, 5, 9703-9709
38. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169
39. Kresse, G.; Furthmüller, 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
40. Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558
41. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Aaugmented-Wave Method Phys. Rev. B 1999, 59, 1758
42. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865
43. 2 Honeycomb Structures J. Phys. Chem. C 2011, 115, 13303
44. Wilson, J.; Yoffe, A. The Transition Metal Dichalcogenides Discussion and Interpretation of the Observed Optical, Electrical and Structural Properties Adv. Phys. 1969, 18, 193-335
45. Wilson, J. A.; Di Salvo, F.; Mahajan, S. Charge-Density Waves and Superlattices in the Metallic Layered Transition Metal Dichalcogenides Adv. Phys. 1975, 24, 117-201
46. 2 in CDW Phase J. Magn. Magn. Mater. 2004, 272-276, E653-E654
47. 2(M = Nb, Ta, X = S, Se) Phys. B 2005, 359-361, 1180-1182
48. Lebègue, S.; Björkman, T.; Klintenberg, M.; Nieminen, R. M.; Eriksson, O. Two-Dimensional Materials from Data Filtering and Ab Initio Calculations Phys. Rev. X 2013, 3, 031002
49. 2 Appl. Phys. Lett. 2014, 104, 022116