Density-functional tight-binding simulations of curvature-controlled layer decoupling and band-gap tuning in bilayer MoS2

Physical Review Letters

Volumn 112, Issue 18, 2014, Pages

  Koskinen, Pekka ^a   Fampiou, Ioanna ^b   Ramasubramaniam, Ashwin ^b  

^a UNIVERSITY OF JYVÄSKYLÄ   (Finland)

^b University of Massachusetts   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; ENERGY GAP;

BAND-GAP TUNING; BENDING DEFORMATIONS; DENSITY-FUNCTIONAL TIGHT-BINDING; INVERSION SYMMETRY; PERIODIC BOUNDARY CONDITIONS; STRAIN GRADIENTS; STRUCTURE SIMULATIONS; TIME REVERSAL SYMMETRIES;

LANDFORMS;

EID: 84900454069     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.112.186802     Document Type: Article

References (54)

1. K.S. Novoselov, D. Jiang, F. Schedin, T.J. Booth, V.V. Khotkevich, S.V. Morozov, and A.K. Geim, Proc. Natl. Acad. Sci. U.S.A. 102, 10451 (2005). PNASA6 0027-8424 10.1073/pnas.0502848102 (Pubitemid 41061574)
2. H.S.S. Ramakrishna Matte, A. Gomathi, A.K. Manna, D.J. Late, R. Datta, S.K. Pati, and C.N.R. Rao, Angew. Chem., Int. Ed. Engl. 49, 4059 (2010). ACIEAY 1433-7851 10.1002/anie.201000009
3. M. Chhowalla, H. Shin, G. Eda, L. Li, K. Loh, and H. Zhang, Nat. Chem. 5, 263 (2013). NCAHBB 1755-4330 10.1038/nchem.1589
4. Q.H. Wang, K. Kalantar-Zadeh, A. Kis, J.N. Coleman, and M.S. Strano, Nat. Nanotechnol. 7, 699 (2012). NNAABX 1748-3387 10.1038/nnano.2012.193
5. A.K. Geim and I.V. Grigorieva, Nature (London) 499, 419 (2013). NATUAS 0028-0836 10.1038/nature12385
6. K.F. Mak, C. Lee, J. Hone, J. Shan, and T.F. Heinz, Phys. Rev. Lett. 105, 136805 (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.105.136805
7. A. Splendiani, L. Sun, Y. Zhang, T. Li, J. Kim, C. Chim, G. Galli, and F. Wang, Nano Lett. 10, 1271 (2010). NALEFD 1530-6984 10.1021/nl903868w
8. B. Radisavljevic, A. Radenovic, J. Brivio, V. Giacometti, and A. Kis, Nat. Nanotechnol. 6, 147 (2011). NNAABX 1748-3387 10.1038/nnano.2010.279
9. B. Radisavljevic, M.B. Whitwick, and A. Kis, ACS Nano 5, 9934 (2011). ANCAC3 1936-0851 10.1021/nn203715c
10. A. Ramasubramaniam, Phys. Rev. B 86, 115409 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.115409
11. A. Ramasubramaniam, D. Naveh, and E. Towe, Phys. Rev. B 84, 205325 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.84.205325
12. L. Kou, T. Frauenheim, and C. Chen, J. Phys. Chem. Lett. 4, 1730 (2013). JPCLCD 1948-7185 10.1021/jz400668d
13. K. He, C. Poole, K. Mak, and J. Shan, Nano Lett. 13, 2931 (2013). NALEFD 1530-6984 10.1021/nl4013166
14. H.J. Conley, B. Wang, J.I. Ziegler, R.F. Haglund, Jr., S.T. Pantelides, and K.I. Bolotin, Nano Lett. 13, 3626 (2013). NALEFD 1530-6984 10.1021/nl4014748
15. E. Scalise, M. Houssa, G. Pourtois, V. Afanas'ev, and A. Stesmans, Nano Res. 5 43 (2012). 1998-0124 10.1007/s12274-011-0183-0
16. P. Johari and V.B. Shenoy, ACS Nano 6 5449 (2012). ANCAC3 1936-0851 10.1021/nn301320r
17. H. Peelaers and C.G. van de Walle, Phys. Rev. B 86, 241401 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.86.241401
18. M. Ghorbani-Asl, N. Zibouche, M. Wahiduzzaman, A.F. Oliveira, A. Kuc, and T. Heine, Sci. Rep. 3, 2961 (2013). SRCEC3 2045-2322 10.1038/srep02961
19. D. Xiao, G.-B. Liu, W. Feng, X. Xu, and W. Yao, Phys. Rev. Lett. 108, 196802 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.196802
20. H. Zeng, J. Dai, W. Yao, D. Xiao, and X. Cui, Nat. Nanotechnol. 7, 490 (2012). NNAABX 1748-3387 10.1038/nnano.2012.95
21. K.-F. Mak, K. He, J. Shan, and T.F. Heinz, Nat. Nanotechnol. 7, 494 (2012). NNAABX 1748-3387 10.1038/nnano.2012.96
22. T. Cao, Nat. Commun. 3, 887 (2012). NCAOBW 2041-1723 10.1038/ncomms1882
23. A.M. Jones, Nat. Nanotechnol. 8, 634 (2013). NNAABX 1748-3387 10.1038/nnano.2013.151
24. S. Wu, Nat. Phys. 9, 149 (2013). NPAHAX 1745-2473 10.1038/nphys2524
25. Z. Gong, G.-B. Liu, H. Yu, D. Xiao, X. Cui, X. Xu, and W. Yao, Nat. Commun. 4, 1 (2013). NCAOBW 2041-1723 10.1038/ncomms3053
26. P. San-Jose, E. Prada, E. McCann, and H. Schomerus, Phys. Rev. Lett. 102, 247204 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.102.247204
27. H.K. Min, G. Borghi, M. Polini, and A.H. MacDonald, Phys. Rev. B 77, 041407(R) (2008). PRBMDO 1098-0121 10.1103/PhysRevB.77.041407
28. L.D. Landau and E.M. Lifshitz, Theory of Elasticity (Oxford, New York, 1986), 3rd ed.
29. D. Porezag, T. Frauenheim, T. Köhler, G. Seifert, and R. Kaschner, Phys. Rev. B, 51, 12947 (1995). PRBMDO 0163-1829 10.1103/PhysRevB.51.12947
30. G. Seifert, H. Terrones, M. Terrones, G. Jungnickel, and T. Frauenheim, Phys. Rev. Lett. 85, 146 (2000). PRLTAO 0031-9007 10.1103/PhysRevLett.85.146
31. D.Y. Qiu, F.H. da Jornada, and S.G. Louie, Phys. Rev. Lett. 111, 216805 (2013). PRLTAO 0031-9007 10.1103/PhysRevLett.111.216805
32. H. Shi, H. Pan, Y.-W. Zhang, and B.I. Yakobson, Phys. Rev. B 87, 155304 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.155304
33. N. Zibouche, A. Kuc, and T. Heine, Eur. Phys. J. B 85, 49 (2012). EPJBFY 1434-6028 10.1140/epjb/e2011-20442-1
34. M. Ghorbani-Asl, S. Borini, A. Kuc, and T. Heine, Phys. Rev. B 87, 235434 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.235434
35. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.112.186802, which includes Refs. [50-53].
36. T. Dumitricǎ, and R.D. James, J. Mech. Phys. Solids 55, 2206 (2007). JMPSA8 0022-5096 10.1016/j.jmps.2007.03.001 (Pubitemid 47404585)
37. P. Koskinen and O.O. Kit, Phys. Rev. Lett. 105, 106401 (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.105.106401
38. P. Koskinen and V. Mäkinen, Comput. Mater. Sci. 47, 237 (2009). CMMSEM 0927-0256 10.1016/j.commatsci.2009.07.013
39. I. Milošević, B. Nikolić, E. DobardŽić , M. Damnjanović, I. Popov, and G. Seifert, Phys. Rev. B, 76, 233414 (2007). PRBMDO 1098-0121 10.1103/PhysRevB.76.233414
40. O.O. Kit, L. Pastewka, and P. Koskinen, Phys. Rev. B 84, 155431 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.84.155431
41. P. Koskinen and O.O. Kit, Phys. Rev. B 82, 235420 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.235420
42. P. Koskinen, Phys. Rev. B 82, 193409 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.193409
43. L. Mattheiss, Phys. Rev. B 8 3719 (1973). PLRBAQ 0556-2805 10.1103/PhysRevB.8.3719
44. A. Kormányos, V. Zólyomi, N. Drummond, P. Rakyta, G. Burkard, and V. Fal'ko, Phys. Rev. B 88 045416 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88.045416
45. T. Li, J. Galli, J. Phys. Chem. C 111, 16192 (2007). JPCCCK 1932-7447 10.1021/jp075424v (Pubitemid 350149949)
46. The effect from curvature alone is negligible because even the smallest radii of curvatures are above (Equation presented).
47. T. Cheiwchanchamnangij, W.R.L. Lambrecht, Y. Song, and H. Dery, Phys. Rev. B 88, 155404 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88.155404
48. A. Castellanos-Gomez, H.S. van der Zant, and G.A. Steele, arXiv:1309.4433.
49. K.F. Mak, K. He, C. Lee, G.H. Lee, J. Hone, T.F. Heinz, and J. Shan, Nat. Mater. 12, 207 (2013). NMAACR 1476-1122 10.1038/nmat3505
50. G. Kresse and J. Furthmüller, J. Comput. Math. Sci. Teach. 6, 15 (1996); JCMTDV 0927-0256 10.1016/0927-0256(96)00008-0 (Pubitemid 126412269)
51. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
52. J. Klimeš, D.R. Bowler, and A. Michaelides, Phys. Rev. B 83, 195131 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.83.195131
53. P.E. Blöchl, Phys. Rev. B 50, 17953 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
54. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.1758