Structural phase transitions in two-dimensional Mo-and W-dichalcogenide monolayers

Nature Communications

Volumn 5, Issue , 2014, Pages

  Duerloo, Karel Alexander N ^a   Li, Yao ^a,b   Reed, Evan J ^a  

^a Stanford University   (United States)

^b STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GRAPHENE; MOLYBDENUM; TRANSITION ELEMENT; TRANSITION METAL DICHALCOGENIDE; TUNGSTEN; UNCLASSIFIED DRUG;

CARBON; CRYSTAL STRUCTURE; METAL; PHASE TRANSITION; THERMODYNAMICS; TWO-DIMENSIONAL MODELING; UNIAXIAL TEST;

ARTICLE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY; MECHANICAL STRESS; PHASE TRANSITION; PIEZOELECTRICITY; ROOM TEMPERATURE; SURFACE TENSION; THERMODYNAMICS; THERMOSTABILITY; VIBRATION;

EID: 84903780073     PISSN: None     EISSN: 20411723     Source Type: Journal    
DOI: 10.1038/ncomms5214     Document Type: Article

References (55)

1. Novoselov, K. S. et al. Two-dimensional atomic crystals. Proc. Natl Acad. Sci. USA 102, 10451-10453 (2005). (Pubitemid 41061574)
2. Wang, Q. H., Kalantar-Zadeh, K., Kis, A., Coleman, J. N. & Strano, M. S. Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nat. Nanotech. 7, 699-712 (2012).
3. Radisavljevic, B., Radenovic, A., Brivio, J., Giacometti, V. & Kis, A. Single-layer MoS2 transistors. Nat. Nanotech. 6, 147-150 (2011).
4. Wang, H. et al. Integrated circuits based on bilayer MoS2 transistors. Nano Lett. 12, 4674-4680 (2012).
5. Levi, R., Bitton, O., Leitus, G., Tenne, R. & Joselevich, E. Field-effect transistors based on WS2 nanotubes with high current-carrying capacity. Nano Lett. 13, 3736-3741 (2013).
6. Terrones, H., Lopez-Urias, F. & Terrones, M. Novel hetero-layered materials with tunable direct band gaps by sandwiching different metal disulfides and diselenides. Sci. Rep. 3, 1549 (2013).
7. Lee, G.-H. et al. Flexible and transparent MoS2 field-effect transistors on hexagonal boron nitride-graphene heterostructures. ACS Nano 7, 7931-7936 (2013).
8. Sup Choi, M. et al. Controlled charge trapping by molybdenum disulphide and graphene in ultrathin heterostructured memory devices. Nat. Commun. 4, 1624 (2013).
9. Mak, K. F., He, K., Shan, J. & Heinz, T. F. Control of valley polarization in monolayer MoS2 by optical helicity. Nat. Nanotech. 7, 494-498 (2012).
10. Zeng, H., Dai, J., Yao, W., Xiao, D. & Cui, X. Valley polarization in MoS2 monolayers by optical pumping. Nat. Nanotech. 7, 490-493 (2012).
11. Jaramillo, T. F. et al. Identification of active edge sites for electrochemical H2 evolution from MoS2 nanocatalysts. Science 317, 100-102 (2007). (Pubitemid 47056462)
12. Voiry, D. et al. Enhanced catalytic activity in strained chemically exfoliated WS2 nanosheets for hydrogen evolution. Nat. Mater. 12, 850-855 (2013).
13. Hinnemann, B. et al. Biomimetic hydrogen evolution: MoS2 nanoparticles as catalyst for hydrogen evolution. J. Am. Chem. Soc. 127, 5308-5309 (2005). (Pubitemid 40569828)
14. Bonde, J., Moses, P. G., Jaramillo, T. F., Nørskov, J. K. & Chorkendorff, I. Hydrogen evolution on nano-particulate transition metal sulfides. Faraday Discuss. 140, 219-231 (2008).
15. Karunadasa, H. I. et al. A molecular MoS2 edge site mimic for catalytic hydrogen generation. Science 335, 698-702 (2012).
16. Voiry, D. et al. Conducting MoS2 nanosheets as catalysts for hydrogen evolution reaction. Nano Lett. 13, 6222-6227 (2013).
17. Wilson, J. A. & Yoffe, A. D. The transition metal dichalcogenides discussion and interpretation of the observed optical, electrical and structural properties. Adv. Phys. 18, 193-335 (1969).
18. Eda, G. et al. Coherent atomic and electronic heterostructures of single-layer MoS2. ACS Nano 6, 7311-7317 (2012).
19. Enyashin, A. N. et al. New route for stabilization of 1T-WS2 and MoS2 phases. J. Phys. Chem. C 115, 24586-24591 (2011).
20. Kim, J.-J. et al. Observation of a phase transition from the T phase to the H phase induced by a STM tip in 1T-TaS2. Phys. Rev. B 56, R15573-R15576 (1997).
21. Zhang, J., Liu, J., Huang, J. L., Kim, P. & Lieber, C. M. Creation of nanocrystals through a solid-solid phase transition induced by an STM tip. Science 274, 757-760 (1996).
22. Lukowski, M. A. et al. Enhanced hydrogen evolution catalysis from chemically exfoliated metallic MoS2 nanosheets. J. Am. Chem. Soc. 135, 10274-10277 (2013).
23. Johari, P. & Shenoy, V. B. Tuning the electronic properties of semiconducting transition metal dichalcogenides by applying mechanical strains. ACS Nano 6, 5449-5456 (2012).
24. Yang, D., Sandoval, S. J., Divigalpitiya, W. M. R., Irwin, J. C. & Frindt, R. F. Structure of single-molecular-layer MoS2. Phys. Rev. B 43, 12053-12056 (1991).
25. Gordon, R. A., Yang, D., Crozier, E. D., Jiang, D. T. & Frindt, R. F. Structures of exfoliated single layers of WS2, MoS2, and MoSe2 in aqueous suspension. Phys. Rev. B 65, 125407 (2002).
26. Enyashin, A. N. & Seifert, G. Density-functional study of LixMoS2 intercalates (0pxp1). Comput. Theor. Chem. 999, 13-20 (2012).
27. Lee, Y.-H. et al. Synthesis of large-area MoS2 atomic layers with chemical vapor deposition. Adv. Mater. 24, 2320-2325 (2012).
28. Kong, D. et al. Synthesis of MoS2 and MoSe2 films with vertically aligned layers. Nano Lett. 13, 1341-1347 (2013).
29. Najmaei, S. et al. Vapour phase growth and grain boundary structure of molybdenum disulphide atomic layers. Nat. Mater. 12, 754-759 (2013).
30. Elias, A. L. et al. Controlled synthesis and transfer of large-area WS2 sheets: from single layer to few layers. Acs Nano 7, 5235-5242 (2013).
31. Mann, J. et al. Facile growth of monolayer MoS2 film areas on SiO2. Eur. Phys. J. B 86, 1-4 (2013).
32. Nethravathi, C. et al. Chemical unzipping of WS2 nanotubes. Acs Nano 7, 7311-7317 (2013).
33. Mak, K.F., Lee, C., Hone, J., Shan, J. & Heinz, T. F. Atomically thin MoS2: a new direct-gap semiconductor. Phys. Rev. Lett. 105, 136805 (2010).
34. Kuc, A., Zibouche, N. & Heine, T. Influence of quantum confinement on the electronic structure of the transition metal sulfide TS2. Phys. Rev. B 83, 245213 (2011).
35. Kumar, N. et al. Second harmonic microscopy of monolayer MoS2. Phys. Rev. B 87, 161403 (2013).
36. Li, Y. et al. Probing symmetry properties of few-layer MoS2 and h-BN by optical second-harmonic generation. Nano Lett. 13, 3329-3333 (2013).
37. Duerloo, K.-A. N., Ong, M. T. & Reed, E. J. Intrinsic piezoelectricity in twodimensional materials. J. Phys. Chem. Lett. 3, 2871-2876 (2012).
38. Heising, J. & Kanatzidis, M. G. Structure of restacked MoS2 and WS2 elucidated by electron crystallography. J. Am. Chem. Soc. 121, 638-643 (1999).
39. Brown, B. E. The crystal structures of WTe2 and high-temperature MoTe2. Acta Crystallogr. 20, 268-274 (1966).
40. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (1996). (Pubitemid 126631804)
41. Schroeder, D. V. An Introduction to Thermal Physics (Addison Wesley, 2000).
42. Bertolazzi, S., Brivio, J. & Kis, A. Stretching and breaking of ultrathin MoS2. ACS Nano 5, 9703-9709 (2011).
43. Cooper, R. C. et al. Nonlinear elastic behavior of two-dimensional molybdenum disulfide. Phys. Rev. B 87, 035423 (2013).
44. Brivio, J., Alexander, D. T. L. & Kis, A. Ripples and layers in ultrathin MoS2 membranes. Nano Lett. 11, 5148-5153 (2011).
45. Miró, P., Ghorbani-Asl, M. & Heine, T. Spontaneous ripple formation in MoS2 monolayers: electronic structure and transport effects. Adv. Mater. 25, 5473-5475 (2013).
46. Hildebrand, F. B. Introduction to Numerical Analysis (Dover Publications, 1987).
47. Berens, P. H., Mackay, D. H. J., White, G. M. & Wilson, K. R. Thermodynamics and quantum corrections from molecular dynamics for liquid water. J. Chem. Phys. 79, 2375-2389 (1983).
48. Henkelman, G., Uberuaga, B. P. & Jónsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 113, 9901-9904 (2000). (Pubitemid 32076883)
49. Krukau, A. V., Vydrov, O. A., Izmaylov, A. F. & Scuseria, G. E. Influence of the exchange screening parameter on the performance of screened hybrid functionals. J. Chem. Phys. 125, 224106-5 (2006).
50. Hennig, R. G. et al. Phase transformation in Si from semiconducting diamond to metallic b-Sn phase in QMC and DFT under hydrostatic and anisotropic stress. Phys. Rev. B 82, 014101 (2010).
51. Atkin, J. M. et al. Strain and temperature dependence of the insulating phases of VO2 near the metal-insulator transition. Phys. Rev. B 85, 020101 (2012).
52. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953-17979 (1994).
53. Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758-1775 (1999).
54. Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169-11186 (1996).
55. Monkhorst, H. J. & Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188-5192 (1976).