Role of strain on electronic and mechanical response of semiconducting transition-metal dichalcogenide monolayers: An ab-initio study

Journal of Applied Physics

Volumn 115, Issue 24, 2014, Pages

  Guzman, David M ^a   Strachan, Alejandro ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; ENERGY GAP; MONOLAYERS; TIN; TRANSITION METALS;

BAND ALIGNMENTS; BIAXIAL STRAINS; BROKEN-GAP HETEROSTRUCTURES; DICHALCOGENIDES; EFFECT OF STRAIN; FIRST-PRINCIPLES CALCULATION; MECHANICAL RESPONSE; QUANTITATIVE INFORMATION;

SEMICONDUCTING SELENIUM COMPOUNDS;

EID: 84903838390     PISSN: 00218979     EISSN: 10897550     Source Type: Journal    
DOI: 10.1063/1.4883995     Document Type: Article

References (53)

1. K. Novoselov et al., " Two-dimensional atomic crystals," Proc. Natl. U.S.A. 102 (30), 10451-10453 (2005). 10.1073/pnas.0502848102
2. X. S. Li et al., " Large-area synthesis of high-quality and uniform graphene films on copper foils," Science 324 (5932), 1312-1314 (2009). 10.1126/science.1171245
3. 2 atomic layers on a SiO2 substrate," Small 8 (7), 966-971 (2012). 10.1002/smll.201102654
4. X. Huang et al., " Graphene-based materials: synthesis, characterization, properties, and applications," Small 7 (14), 1876-1902 (2011). 10.1002/smll.201002009
5. Z. P. Yang et al., " Experimental observation of extremely weak optical scattering from an interlocking carbon nanotube array," Appl. Opt. 50 (13), 1850-1855 (2011). 10.1364/AO.50.001850
6. 2 " Appl. Phys. Lett. 102 (12) 123105 (2013). 10.1063/1.4799172
7. R. K. Srivastava et al., " Functionalized multilayered graphene platform for urea sensor," ACS Nano 6 (1), 168-175 (2012). 10.1021/nn203210s
8. J. J. Yoo et al., " Ultrathin planar graphene supercapacitors," Nano Lett. 11 (4), 1423-1427 (2011). 10.1021/nl200225j
9. W. Z. Bao et al., " Controlled ripple texturing of suspended graphene and ultrathin graphite membranes," Nature Nanotechnol. 4 (9), 562-566 (2009). 10.1038/nnano.2009.191
10. Z. Zeng et al., " Single-layer semiconducting nanosheets: High-yield preparation and device fabrication," Angew. Chem. Int. Ed. Engl. 50 (47), 11093-11097 (2011). 10.1002/anie.201106004
11. 2 in aqueous suspension," Phys. Rev. B 65 (12) 125407 (2002). 10.1103/PhysRevB.65.125407
12. 2 film," Langmuir 27 (18), 11650-11653 (2011). 10.1021/la201878f
13. 2 semiconducting polymer nanocomposites," Philos. Trans. Roy. Soc. A. Math. Phys. Eng. Sci.. 365 (1855), 1489-1508 (2007). 10.1098/rsta.2007.2028
14. Y. F. Sun et al., " Freestanding tin disulfide single-layers realizing efficient visible-light water splitting," Angew. Chem.-Int. Ed. 51 (35), 8727-8731 (2012). 10.1002/anie.201204675
15. 2 transition-metal oxides and dichalcogenides in a honeycomb-like structure," J. Phys. Chem. C 116 (16), 8983-8999 (2012). 10.1021/jp212558p
16. 2 (M = Mo, Nb, W, Ta; X = S, Se, Te) monolayers," Physica B: Condensed Matter 406 (11), 2254-2260 (2011). 10.1016/j.physb.2011.03.044
17. 2 (M = Mo, W; X = S, Se, Te) from ab-initio theory: New direct band gap semiconductors," Eur. Phys. J. B 85 (6) 186 (2012). 10.1140/epjb/e2012-30070-x
18. 2 monolayers," Phys. Chem. Chem. Phys. 13 (34), 15546-15553 (2011). 10.1039/c1cp21159e
19. K. F. Mak et al., " Atomically thin MoS-{2}: A new direct-gap semiconductor," Phys. Rev. Lett. 105 (13), 136805 (2010). 10.1103/PhysRevLett.105.136805
20. 2," Nano Lett. 12 (11), 5576-5580 (2012). 10.1021/nl302584w
21. H. L. Zhuang and R. G. Hennig, " Computational search for single-layer transition-metal dichalcogenide photocatalysts," J. Phys. Chem. C 117 (40), 20440-20445 (2013). 10.1021/jp405808a
22. C. Gong et al., " Band alignment of two-dimensional transition metal dichalcogenides: Application in tunnel field effect transistors," Appl. Phys. Lett. 103 (5), 053513 (2013). 10.1063/1.4817409
23. W. S. Yun et al., " Thickness and strain effects on electronic structures of transition metal dichalcogenides: 2H-MX-{2} semiconductors (M = Mo, W; X = S, Se, Te)," Phys. Rev. B 85 (3), 033305 (2012). 10.1103/PhysRevB.85.033305
24. 2 transistors," Nature Nanotechnol. 6 (3), 147-150 (2011). 10.1038/nnano.2010.279
25. 2," ACS Nano 5 (12), 9934-9938 (2011). 10.1021/nn203715c
26. M. Bernardi, M. Palummo, and J. C. Grossman, " Semiconducting monolayer materials as a tunable platform for excitonic solar cells," ACS Nano 6 (11), 10082-10089 (2012). 10.1021/nn303815z
27. M. Shanmugam et al., " Molybdenum disulphide/titanium dioxide nanocomposite-poly 3-hexylthiophene bulk heterojunction solar cell," Appl. Phys. Lett. 100 (15), 153901 (2012). 10.1063/1.3703602
28. F. K. Perkins, A. L. Friedman, E. Cobas, P. M. Campbell, G. G. Jernigan, and B. T. Jonker, Nano Lett. 13 (2), 668-673 (2013). 10.1021/nl3043079
29. J. Kang et al., " Band offsets and heterostructures of two-dimensional semiconductors," Appl. Phys. Lett. 102 (1), 012111 (2013). 10.1063/1.4774090
30. Z. Y. Zhu, Y. C. Cheng, and U. Schwingenschlögl, " Giant spin-orbit-induced spin splitting in two-dimensional transition-metal dichalcogenide semiconductors," Phys. Rev. B 84 (15), 153402 (2011). 10.1103/PhysRevB.84.153402
31. P. Johari and V. Shenoy, " Tuning the electronic properties of semiconducting transition metal dichalcogenides by applying mechanical strains," ACS nano 6 (6), 5449-5456 (2012). 10.1021/nn301320r
32. Y. F. Liang et al., " Quasiparticle band-edge energy and band offsets of monolayer of molybdenum and tungsten chalcogenides," Appl. Phys. Lett. 103 (4) 042106 (2013). 10.1063/1.4816517
33. J. P. Perdew, K. Burke, and M. Ernzerhof, " Generalized gradient approximation made simple," Phys. Rev. Lett. 77 (18), 3865-3868 (1996). 10.1103/PhysRevLett.77.3865
34. A. H. Macdonald, W. E. Pickett, and D. D. Koelling, " A linearized relativistic augmented-plane-wave method utilizing approximate pure spin basis functions," J. Phys. C-Solid State Phys. 13 (14), 2675-2683 (1980). 10.1088/0022-3719/13/14/009
35. M. C. Toroker et al., " First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes," Phys. Chem. Chem. Phys. 13 (37), 16644-16654 (2011). 10.1039/c1cp22128k
36. P. Giannozzi et al., " QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials," J. Phys.-Condens. Matter 21 (39), 19 (2009). 10.1088/0953-8984/21/39/395502
37. P. E., Blochl, " Projector augmented-wave method," Phys. Rev. B 50 (24), 17953-17979 (1994). 10.1103/PhysRevB.50.17953
38. H. J. Monkhorst and J. D. Pack, " Special points for brillouin-zone integrations," Phys. Rev. B 13 (12), 5188-5192 (1976). 10.1103/PhysRevB.13. 5188
39. M. Topsakal, S. Cahangirov, and S. Ciraci, " The response of mechanical and electronic properties of graphane to the elastic strain," Appl. Phys. Lett. 96 (9) 091912 (2010). 10.1063/1.3353968
40. 2," ACS Nano 4 (5), 2695-2700 (2010). 10.1021/nn1003937
41. 2, and Wse2.1. Band-structure calculations and photoelectron-spectroscopy," Phys. Rev. B 35 (12), 6195-6202 (1987). 10.1103/PhysRevB.35.6195
42. J. Jhaveri et al., see https://nanohub.org/resources/dftqe for DFT calculations with Quantum ESPRESSO, 2010.
43. 2," Acs Nano 5 (12), 9703-9709 (2011). 10.1021/nn203879f
44. M. Topsakal and S. Ciraci, " Elastic and plastic deformation of graphene, silicene, and boron nitride honeycomb nanoribbons under uniaxial tension: A first-principles density-functional theory study," Phys. Rev. B 81 (2), 024107 (2010). 10.1103/PhysRevB.81.024107
45. R. Faccio et al., " Mechanical properties of graphene nanoribbons," J. Phys.-Condens. Matter 21 (28), 285304 (2009). 10.1088/0953-8984/21/28/285304
46. C. Lee et al., " Measurement of the elastic properties and intrinsic strength of monolayer graphene," Science 321 (5887), 385-388 (2008). 10.1126/science.1157996
47. See supplementary material at http://dx.doi.org/10.1063/1.4883995 E-JAPIAU-115-048424 for the complete electronic structure of the studied MX2 monolayers.
48. 2 nanoparticles," J. Phys. Chem. C 111 (44), 16192-16196 (2007). 10.1021/jp075424v
49. 2," Nano Lett. 10 (4), 1271-1275 (2010). 10.1021/nl903868w
50. J. N. Coleman et al., " Two-dimensional nanosheets produced by liquid exfoliation of layered materials," Science 331 (6017), 568-571 (2011). 10.1126/science.1194975
51. 2/graphene heterostructures," Acs Nano 7 (4), 3246-3252 (2013). 10.1021/nn3059136
52. 2 heterostructures for flexible and transparent electronics," Nature Nanotechnol. 8 (2), 100-103 (2013). 10.1038/nnano.2012.224
53. A. Arumbakkam, E. Davidson, and A. Strachan, " Heteroepitaxial integration of metallic nanowires: Transition from coherent to defective interfaces via molecular dynamics," Nanotechnology 18 (34) 345705 (2007). 10.1088/0957-4484/18/34/345705