First-principles study of the phonon vibrational spectra and thermal properties of hexagonal MoS2

Solid State Sciences

Volumn 40, Issue , 2015, Pages 1-6

  Yuan, Jiaonan ^a   Lv, Zhenlong ^a,b   Lu, Qing ^a   Cheng, Yan ^a   Chen, Xiangrong ^a   Cai, Lingcang ^c  

^a SICHUAN UNIVERSITY   (China)

^b HENAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^c RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

Density functional theory; MoS2; Phonon spectra; Quasi harmonic approximation; Thermal properties

Indexed keywords

CALCULATIONS; ENTROPY; FREE ENERGY; GIBBS FREE ENERGY; GROUP THEORY; MOLYBDENUM COMPOUNDS; PHONONS; SPECIFIC HEAT; THERMAL EXPANSION; THERMODYNAMIC PROPERTIES; VIBRATIONAL SPECTRA;

FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; HARMONIC APPROXIMATION; MOS2; PHONON DENSITY OF STATE; PHONON SPECTRUM; TEMPERATURE AND PRESSURES; THERMAL EXPANSION COEFFICIENTS;

DENSITY FUNCTIONAL THEORY;

EID: 84919651046     PISSN: 12932558     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solidstatesciences.2014.12.004     Document Type: Article

References (45)

1. A.K. Geim, I.V. Grigorieva, Nature 499 (2013) 419
2. Q.H. Wang, K. Kalantar-Zadeh, A. Kis, J.N. Coleman, M.S. Strano, Nat. Nanotechnol. 7 (2012) 699
3. F. Zahid, L. Liu, Y. Zhu, J. Wang, H. Guo, AIP Adv. 3 (2013) 052111
4. A. Splendiani, L. Sun, Y.B. Zhang, T.S. Li, J. Kim, C.Y. Chim, G. Galli, F. Wang, Nano Lett. 10 (2010) 1271
5. K.F. Mak, C. Lee, J. Hone, J. Shan, T.F. Heinz, Phys. Rev. Lett. 105 (2010) 136805
6. B. Radisavljevic, A. Radenovic, J. Brivio, V. Giacometti, A. Kis, Nat. Nanotechnol. 6 (2011) 147
7. D. Xiao, G.B. Liu, W.X. Feng, X.D. Xu, W. Yao, Phys. Rev. Lett. 108 (2012) 196802
8. H.L. Zeng, J.F. Dai, W. Yao, D. Xiao, X.D. Cui, Nat. Nanotechnol. 7 (2012) 490
9. K.F. Mak, K. He, J. Shan, T.F. Heinz, Nat. Nanotechnol. 7 (2012) 494
10. T. Cao, G. Wang, W.P. Han, H.Q. Ye, C.R. Zhu, J.R. Shi, Q. Niu, P.H. Tan, E.G. Wang, B.L. Liu, J. Feng, Nat. Commun. 3 (2012) 887
11. T.J. Wieting, J.L. Verble, Phys. Rev. B 3 (1971) 4286
12. K.C. Mills, Geochim. Cosmochim. Acta 39 (1975) 773
13. N. Wakabayashi, H.G. Smith, R.M. Nicklow, Phys. Rev. B 12 (1975) 659
14. Z.H. Chi, X.M. Zhao, H.D. Zhang, A.F. Goncharov, S.S. Lobanov, T. Kagayama, M. Sakata, X.J. Chen, Phys. Rev. Lett. 113 (2014) 036802
15. A.P. Nayak, S. Bhattacharyya, J. Zhu, J. Liu, X. Wu, T. Pandey, C.Q. Jin, A.K. Singh, D.J. Akinwande, J.F. Lin, Nat. Commun. 5 (2014) 3731
16. K. Golasa, M. Grzeszczyk, P. Leszczy-nski, C. Faugeras, A.A.L. Nicolet, A. Wysmolek, M. Potemski, A. Babi-nski, Appl. Phys. Lett. 104 (2014) 092106
17. P. Giannozzi, S.D. Gironcoli, P. Pavone, S. Baroni, Phys. Rev. B 43 (1991) 7231
18. Y.Z. Nie, Y.Q. Xie, Phys. Rev. B 75 (2007) 174117
19. D.F. Smith, D. Brown, A.S. Dworkin, D.J. Sasmor, E.R. Van Artsdalen, J. Am. Chem. Soc. 78 (1956) 1533
20. Y.D. Fu, X.X. Feng, M.F. Yan, K. Wang, S.Y. Wang, Phys. B 426 (2013) 103
21. M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, J. Phys. Condens. Matter 14 (2002) 2717
22. S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.J. Probert, K. Refson, M.C. Payne, Z. Kristallogr. 220 (2005) 567
23. D. Vanderbilt, Phys. Rev. B 41 (1990) 7892
24. D.M. Ceperley, B.J. Alder, Phys. Rev. Lett. 45 (1980) 566
25. J.P. Perdew, A. Zunger, Phys. Rev. B 23 (1981) 5048
26. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13 (1976) 5188
27. V. Petkov, S.J.L. Billinge, P. Larson, S.D. Mahanti, T. Vogt, K.K. Rangan, M.G. Kanatzidis, Phys. Rev. B 65 (2002) 092105
28. G.J. Ackland, M.C. Warren, S.J. Clark, J. Phys. Condens. Matter 9 (1997) 7861
29. A. Otero-de-la-Roza, D. Abbasi-P-erez, V. Luanea, Comput. Phys. Commun. 182 (2011) 2232
30. R. Saito, G. Dresselhaus, M.S. Dresselhaus, Physical Properties of Carbon Nanotubes, Imperial College Press, London, 1998
31. A. Molina-S-anchez, L. Wirtz, Phys. Rev. B 84 (2011) 155413
32. M.I. Aroyo, A. Kirov, C. Capillas, J.M. Perez-Mato, H. Wondratschek, Acta Crystallogr. Sect. A Found. Crystallogr. A 62 (2006) 115
33. C. Ataca, M. Topsakal, E. Aktürk, S. Ciraci, J. Phys. Chem. C 115 (2011) 16354
34. Y.Q. Cai, J.H. Lan, G. Zhang, Y.W. Zhang, Phys. Rev. B 89 (2014) 035438
35. P.N. Ghosh, C.R. Maiti, Phys. Rev. B 28 (1983) 2237
36. L.Y. Lu, Y. Cheng, X.R. Chen, J. Zhu, Phys. B 370 (2005) 236
37. X.F. Li, X.R. Chen, C.M. Meng, G.F. Ji, Solid State Commun. 139 (2006) 197
38. X.F. Li, G.F. Ji, F. Zhao, X.R. Chen, D. Alfe, J. Phys. Condens. Matter 21 (2009) 025505
39. X.R. Chen, Z.Y. Zeng, Z.L. Liu, L.C. Cai, F.Q. Jing, Phys. Rev. B 83 (2011) 132102
40. Y.Y. Qi, Y. Cheng, M. Liu, X.R. Chen, L.C. Cai, Phys. B 423 (2013) 13
41. M.A. Blanco, E. Francisco, V. Luana, Comput. Phys. Commun. 158 (2004) 57
42. T. Zhang, Y. Cheng, Z.L. Lv, G.F. Ji, M. Gong, Int. J. Mod. Phys. B 8 (2014) 1450026
43. L. Wang, P.F. Yuan, F. Wang, Q. Sun, E.J. Liang, Y. Jia, Mater. Res. Bull. 47 (2012) 1113
44. C.W. Li, X.L. Tang, J.A. Munoez, J.B. Keith, S.J. Tracy, D.L. Abernathy, B. Fultz, Phys. Rev. Lett. 107 (2011) 195504
45. J.J. Mcbride, E.F. Westrum, J. Chem. Thermodyn. 8 (1976) 37