Computational prediction and characterization of single-layer CrS 2

Applied Physics Letters

Volumn 104, Issue 2, 2014, Pages

  Zhuang, Houlong L ^a   Johannes, Michelle D ^a,b   Blonsky, Michael N ^a   Hennig, Richard G ^a  

^a Cornell University   (United States)

^b NAVAL RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPRESSIVE STRAIN; COMPUTATIONAL PREDICTIONS; FIRST-PRINCIPLES CALCULATION; OPTICAL ABSORBANCE; PHOTOVOLTAIC APPLICATIONS; PIEZOELECTRIC PROPERTY; SINGLE LAYER; SOLAR WATER SPLITTING;

CALCULATIONS; MOLYBDENUM COMPOUNDS; PIEZOELECTRICITY;

ENERGY GAP;

EID: 84893146220     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4861659     Document Type: Article

References (40)

1. S. Lebègue, T. Björkman, M. Klintenberg, R. M. Nieminen, and O. Eriksson, Phys. Rev. X 3, 031002 (2013). 10.1103/PhysRevX.3.031002
2. H. L. Zhuang and R. G. Hennig, Chem. Mater. 25, 3232 (2013). 10.1021/cm401661x
3. H. L. Zhuang and R. G. Hennig, J. Phys. Chem. C 117, 20440 (2013). 10.1021/jp405808a
4. C. Ataca, H. Sahin, and S. Ciraci, J. Phys. Chem. C 116, 8983 (2012). 10.1021/jp212558p
5. H. L. Zhuang and R. G. Hennig, Appl. Phys. Lett. 101, 153109 (2012). 10.1063/1.4758465
6. H. L. Zhuang, A. K. Singh, and R. G. Hennig, Phys. Rev. B 87, 165415 (2013). 10.1103/PhysRevB.87.165415
7. H. L. Zhuang and R. G. Hennig, Appl. Phys. Lett. 103, 212102 (2013). 10.1063/1.4831972
8. S. Cahangirov, M. Topsakal, E. Aktürk, H. Şahin, and S. Ciraci, Phys. Rev. Lett. 102, 236804 (2009). 10.1103/PhysRevLett.102.236804
9. Q. H. Wang, K. K. Kalantar-Zadeh, A. Andras, J. N. Coleman, and M. S. Strano, Nat. Nanotechnol. 7, 699 (2012). 10.1038/nnano.2012.193
10. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
11. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
12. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
13. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
14. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). 10.1063/1.1564060
15. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
16. C. Rödl and F. Bechstedt, Phys. Rev. B 86, 235122 (2012). 10.1103/PhysRevB.86.235122
17. P. Rinke, A. Schleife, E. Kioupakis, A. Janotti, C. Rödl, F. Bechstedt, M. Scheffler, and C. G. Van de Walle, Phys. Rev. Lett. 108, 126404 (2012). 10.1103/PhysRevLett.108.126404
18. F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin, and G. Kresse, Phys. Rev. B 76, 115109 (2007). 10.1103/PhysRevB.76.115109
19. P. Villars, H. Okamoto, and K. Cenzual, in ASM Alloy Phase Diagram Center (ASM International, Materials Park, Ohio, 2006).
20. G. Bergerhoff and I. D. Brown, in Crystallographic Databases (International Union of Crystallography, Chester, 1987).
21. A. Lafond, C. Deudon, and A. Meerschaut, Eur. J. Solid State Inorg. Chem. 31, 967 (1994).
22. J. Klimeš, D. R. Bowler, and A. Michaelides, Phys. Rev. B 83, 195131 (2011). 10.1103/PhysRevB.83.195131
23. K. -A. N. Duerloo, M. T. Ong, and E. J. Reed, J. Phys. Chem. Lett. 3, 2871 (2012). 10.1021/jz3012436
24. Y. Qi and L. G. Hector, Appl. Phys. Lett. 90, 081922 (2007). 10.1063/1.2679007
25. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001). 10.1103/RevModPhys.73.515
26. M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 73, 045112 (2006). 10.1103/PhysRevB.73.045112
27. L. Britnell, R. M. Ribeiro, A. Eckmann, R. Jalil, B. D. Belle, A. Mishchenko, Y.-J. Kim, R. V. Gorbachev, T. Georgiou, S. V. Morozov, A. N. Grigorenko, A. K. Geim, C. Casiraghi, A. H. C. Neto, and K. S. Novoselov, Science 340, 1311 (2013). 10.1126/science.1235547
28. T. Cao, G. Wang, W. Han, H. Ye, C. Zhu, J. Shi, Q. Niu, P. Tan, E. Wang, B. Liu et al., Nature Commun. 3, 887 (2012). 10.1038/ncomms1882
29. W. Yao, D. Xiao, and Q. Niu, Phys. Rev. B 77, 235406 (2008). 10.1103/PhysRevB.77.235406
30. L. Yang, J. Deslippe, C.-H. Park, M. L. Cohen, and S. G. Louie, Phys. Rev. Lett. 103, 186802 (2009). 10.1103/PhysRevLett.103.186802
31. W. Shockley and H. J. Queisser, J. Appl. Phys. 32, 510 (1961). 10.1063/1.1736034
32. M. Bernardi, M. Palummo, and J. C. Grossman, Nano Lett. 13, 3664 (2013). 10.1021/nl401544y
33. R. R. Nair, P. Blake, A. N. Grigorenko, K. S. Novoselov, T. J. Booth, T. Stauber, N. M. R. Peres, and A. K. Geim, Science 320, 1308 (2008). 10.1126/science.1156965
34. J. Feng, X. Qian, C.-W. Huang, and J. Li, Nat. Photonics 6, 866 (2012). 10.1038/nphoton.2012.285
35. J. M. Ziman, Principles of the Theory of Solids (Cambridge University Press, Cambridge, 1979).
36. A. Ramasubramaniam, Phys. Rev. B 86, 115409 (2012). 10.1103/PhysRevB.86. 115409
37. H. L. Zhuang and R. G. Hennig, Phys. Rev. B 88, 115314 (2013). 10.1103/PhysRevB.88.115314
38. T. Cheiwchanchamnangij and W. R. L. Lambrecht, Phys. Rev. B 85, 205302 (2012). 10.1103/PhysRevB.85.205302
39. H. Shi, H. Pan, Y.-W. Zhang, and B. I. Yakobson, Phys. Rev. B 87, 155304 (2013). 10.1103/PhysRevB.87.155304
40. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, 1651 (1993). 10.1103/PhysRevB.47.1651