A combined experimental and theoretical study of the structural, electronic and vibrational properties of bulk and few-layer Td-WTe2

Journal of Physics Condensed Matter

Volumn 27, Issue 28, 2015, Pages

  Jana, Manoj K ^a   Singh, Anjali ^a   Late, Dattatray J ^b   Rajamathi, Catherine R ^c   Biswas, Kanishka ^a   Felser, Claudia ^c   Waghmare, Umesh V ^a   Rao, C N R ^a  

^a JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

^b NATIONAL CHEMICAL LABORATORY   (India)

^c MAX PLANCK INSTITUTE FOR CHEMICAL PHYSICS OF SOLIDS   (Germany)

Author keywords

Raman spectroscopy; Td structure; tungsten ditelluride

Indexed keywords

CALCULATIONS; ELECTRONIC PROPERTIES; LATTICE VIBRATIONS; RAMAN SPECTROSCOPY; STABILITY;

DITELLURIDE; ELECTRICAL CONDUCTIVITY; FIRST-PRINCIPLES CALCULATION; INCREASING TEMPERATURES; INTEGRATED INTENSITIES; POSITIVE MAGNETORESISTANCE; STRUCTURAL STABILITIES; VIBRATIONAL PROPERTIES;

VIBRATION ANALYSIS;

EID: 84936162901     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/27/28/285401     Document Type: Article

References (41)

1. Chhowalla M, Shin H S, Eda G, Li L-J, Loh K P and Zhang H 2013 The chemistry of 2D layered transition metal dichalcogenide nanosheets Nat. Chem. 5 263-75
2. Nicolosi V, Chhowalla M, Kanatzidis M G, Strano M S and Coleman J N 2013 Liquid exfoliation of layered materials Science 340 1226419
3. Rao C N R, Maitra U and Waghmare U V 2014 Extraordinary attributes of 2D MoS2 nanosheets Chem. Phys. Lett. 609 172-83
4. Wang Q H, Kalantar-Zadeh K, Kis A, Coleman J N and Strano M S 2012 Electronics and optoelectronics of 2D transition metal dichalcogenides Nat. Nanotechnol. 7 699-712
5. Dawson W G and Bullett D W 1987 Electronic structure and crystallography of MoTe2 and WTe2 J. Phys. C: Solid State Phys. 20 6159-74
6. Brown B 1966 The crystal structures of WTe2 and high-temperature MoTe2 Acta Cryst. 20 268-74
7. Mar A, Jobic S and Ibers J A 1992 Metal-metal versus tellurium-tellurium bonding in WTe2 and its ternary variants TaIrTe4 and NbIrTe4 J. Am. Chem. Soc. 114 8963-71
8. Augustin J, Eyert V, Boker T, Frentrup W, Dwelk H, Janowitz C and Manzke R 2000 Electronic band structure of the layered compound Phys. Rev. B 62 10812-23
9. Kabashima S 1966 Electrical properties of tungsten-ditelluride WTe2 J. Phys. Soc. Japan 21 945-8
10. Ali M N, Xiong J, Flynn S, Tao J, Gibson Q D, Schoop L M, Liang T, Haldolaarachchige N, Hirschberger M, Ong N P and Cava R J 2014 Large, non-saturating magnetoresistance in WTe2 Nature 514 205-8
11. Pletikosić I, Ali M N, Fedorov A, Cava R J and Valla T 2014 Electronic structure basis for the titanic magnetoresistance in WTe2 Phys. Rev. Lett. 113 216601
12. Binnewies M, Glaum R, Schmidt M and Schmidt P 2010 Chemische Transportreaktionen (Berlin: Walter de Gruyter)
13. Biswas K, He J, Blum I D, Wu C-I, Hogan T P, Seidman D N, Dravid V P and Kanatzidis M G 2012 High-performance bulk thermoelectrics with all-scale hierarchical architectures Nature 489 414-8
14. Zhao L-D et al 2011 High performance thermoelectrics from earth-abundant materials: enhanced figure of merit in PbS by second phase nanostructures J. Am. Chem. Soc. 133 20476-87
15. Giannozzi P et al 2009 QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials J. Phys.: Condens. Matter 21 395502
16. Vanderbilt D 1990 Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys. Rev. B 41 7892-5
17. Perdew J P, Burke K and Ernzerhof M 1996 Generalized gradient approximation made simple Phys. Rev. Lett. 77 3865-8
18. Corso A D and Conte A M 2005 Spin-orbit coupling with ultrasoft pseudopotentials: application to Au and Pt Phys. Rev. B 71 115106
19. Madsen G K H and Singh D J 2006 BoltzTraP. A code for calculating band-structure dependent quantities Comput. Phys. Commun. 175 67-71
20. Singh A, Shirodkar S N and Waghmare U V 2015 Polymorphs, structural transitions and anamalous properties of (Mo,W)(S,Se)2 monolayers: first-principles analysis 2D Mater. in press
21. Shirodkar S N and Waghmare U V 2012 Electronic and vibrational signatures of Stone-Wales defects in graphene: First-principles analysis Phys. Rev. B 86 165401
22. Singh A and Waghmare U V 2014 Structural instabilities and wrinkles at the grain boundaries in 2-D h-BN: a first-principles analysis Phys. Chem. Chem. Phys. 16 21664-72
23. Wilson J A and Yoffe A D 1969 The transition metal dichalcogenides discussion and interpretation of the observed optical, electrical and structural properties Adv. Phys. 18 193-335
24. Tongay S et al 2014 Monolayer behaviour in bulk ReS2 due to electronic and vibrational decoupling Nat. Commun. 5 3252
25. Ishiwata S, Shiomi Y, Lee J S, Bahramy M S, Suzuki T, Uchida M, Arita R, Taguchi Y and Tokura Y 2013 Extremely high electron mobility in a phonon-glass semimetal Nat. Mater. 12 512-7
26. Nilges T et al 2009 Reversible switching between p- and n-type conduction in the semiconductor Ag10Te4Br3 Nat. Mater. 8 101-8
27. Xiao C, Li Z, Li K, Huang P and Xie Y 2014 Decoupling interrelated parameters for designing high performance thermoelectric materials Acc. Chem. Res. 47 1287-95
28. Xiao C, Qin X, Zhang J, An R, Xu J, Li K, Cao B, Yang J, Ye B and Xie Y 2012 High thermoelectric and reversible p-n-p conduction type switching integrated in dimetal chalcogenide J. Am. Chem. Soc. 134 18460-6
29. Lazzeri M and Mauri F 2003 First-principles calculation of vibrational Raman spectra in large systems: signature of small rings in crystalline SiO2 Phys. Rev. Lett. 90 036401
30. Nguyen T A, Lee J-U, Yoon D and Cheong H 2014 Excitation energy dependent Raman signatures of ABA- and ABC-stacked few-layer graphene Sci. Rep. 4 4630
31. Late D J, Shirodkar S N, Waghmare U V, Dravid V P and Rao C N R 2014 Thermal expansion, anharmonicity and temperature-dependent Raman spectra of single- and few-layer MoSe2 and WSe2 ChemPhysChem 15 1592-8
32. Peimyoo N, Shang J, Yang W, Wang Y, Cong C and Yu T 2014 Thermal conductivity determination of suspended mono- and bilayer WS2 by Raman spectroscopy Nano Res. 8 1210-21
33. Bertolazzi S, Brivio J and Kis A 2011 Stretching and breaking of ultrathin MoS2 ACS Nano 5 9703-9
34. Das A et al 2008 Monitoring dopants by Raman scattering in an electrochemically top-gated graphene transistor Nat. Nanotechnol. 3 210-5
35. Berkdemir A et al 2013 Identification of individual and few layers of WS2 using Raman spectroscopy Sci. Rep. 3 1755
36. Lee C, Yan H, Brus L E, Heinz T F, Hone J and Ryu S 2010 Anomalous lattice vibrations of single- and few-layer MoS2 ACS Nano 4 2695-700
37. Sahin H, Tongay S, Horzum S, Fan W, Zhou J, Li J, Wu J and Peeters F M 2013 Anomalous Raman spectra and thickness-dependent electronic properties of WSe2 Phys. Rev. B 87 165409
38. Yamamoto M, Wang S T, Ni M, Lin Y-F, Li S-L, Aikawa S, Jian W-B, Ueno K, Wakabayashi K and Tsukagoshi K 2014 Strong enhancement of Raman scattering from a bulk-inactive vibrational mode in few-layer MoTe2 ACS Nano 8 3895-903
39. Lanzillo N A et al 2013 Temperature-dependent phonon shifts in monolayer MoS2 Appl. Phys. Lett. 103 093102
40. Lucazeau G 2003 Effect of pressure and temperature on Raman spectra of solids: anharmonicity J. Raman Spectrosc. 34 478-96
41. Klemens P G 1966 Anharmonic decay of optical phonons Phys. Rev. 148 845-8