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We study the electronic properties of single-layer MoS2 with biaxial tensile strain by using an ab initio method of plane wave potential technique based on the density function theory. Our results show that a small tensile strain (0.5%) will result in the transition from direct to indirect gap for ingle-layer MoS2. With the increase of strain, the feature of the indirect gap can be preserved but the gap decreases linearly. Based on the further analysis of the density of states and the projected charge density for single-layer MoS2, the reason of the change of band structure is revealed.
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Keywords:
- MoS2 /
- strain /
- band structure /
- ab initio
[1] Coleman J N, Lotya M, O'Neill A, Bergin S D, King P J, Khan U, Young K, Gaucher A, De S, Smith R J 2011 Materials. Science 331 568
[2] Chang K, Chen W 2011 Chem. Commun. 47 4252
[3] Lebégue S, Eriksson O 2009 Phys. Rev. B 79 115409
[4] Homyonfer M, Alperson B, Rosenberg Y 1997 J. Am. Chem. Soc. 119 2693
[5] Rapport L, Bilik Y, Homyonfer M 1997 Nature 387 791.
[6] Mdleni M M, Hyeon T, Suslick K S 1998 J. Am. Chem. Soc. 120 6189
[7] Hu Y J, Lin Z D, Wang C H, Xie K 1986 Acta Phys. Sin. 35 1447 (in Chinese) [胡永军, 林彰达, 王昌衡, 谢侃 1986 35 1447]
[8] Chen J, Kuriyama N, Yuan H T 2001 J. Am. Chem. Soc. 123 11813
[9] Dominko R, Arcon D, Mrzel A 2002 Adv. Mater. 14 1591
[10] Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nat. Nanotechnol. 6 147
[11] Kin F, Chang G L, Tony F H 2010 Phys. Rev. L 105 136805
[12] Novoselov K S, Jiang D, Schedin F, Booth T, Khotkevich V V, Morozov S V, Geim A K 2005 Proc. Natl. Acad. Sci. USA 102 10451
[13] Jacopo B, Duncan T L, Alexander, Andras K 2011 Nano Lett. 11 5148
[14] Kuc A, Zibouch N E, Heine T 2011 Phys. Rev. B 83 245213
[15] Xu B, Pan B C 2008 Acta Phys. Sin. 57 6526 (in Chinese) [徐波, 潘必才 2008 57 6526]
[16] Li Y, Zhou Z, Zhang S, Chen Z 2008 J. Am. Chem. Soc 130 16739
[17] Wilson J A, Yoffe A D 1969 Adv. Phys. 18 193
[18] Kam K K, Parkinson B A1982 J. Phys. Chem. 86 463
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[1] Coleman J N, Lotya M, O'Neill A, Bergin S D, King P J, Khan U, Young K, Gaucher A, De S, Smith R J 2011 Materials. Science 331 568
[2] Chang K, Chen W 2011 Chem. Commun. 47 4252
[3] Lebégue S, Eriksson O 2009 Phys. Rev. B 79 115409
[4] Homyonfer M, Alperson B, Rosenberg Y 1997 J. Am. Chem. Soc. 119 2693
[5] Rapport L, Bilik Y, Homyonfer M 1997 Nature 387 791.
[6] Mdleni M M, Hyeon T, Suslick K S 1998 J. Am. Chem. Soc. 120 6189
[7] Hu Y J, Lin Z D, Wang C H, Xie K 1986 Acta Phys. Sin. 35 1447 (in Chinese) [胡永军, 林彰达, 王昌衡, 谢侃 1986 35 1447]
[8] Chen J, Kuriyama N, Yuan H T 2001 J. Am. Chem. Soc. 123 11813
[9] Dominko R, Arcon D, Mrzel A 2002 Adv. Mater. 14 1591
[10] Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nat. Nanotechnol. 6 147
[11] Kin F, Chang G L, Tony F H 2010 Phys. Rev. L 105 136805
[12] Novoselov K S, Jiang D, Schedin F, Booth T, Khotkevich V V, Morozov S V, Geim A K 2005 Proc. Natl. Acad. Sci. USA 102 10451
[13] Jacopo B, Duncan T L, Alexander, Andras K 2011 Nano Lett. 11 5148
[14] Kuc A, Zibouch N E, Heine T 2011 Phys. Rev. B 83 245213
[15] Xu B, Pan B C 2008 Acta Phys. Sin. 57 6526 (in Chinese) [徐波, 潘必才 2008 57 6526]
[16] Li Y, Zhou Z, Zhang S, Chen Z 2008 J. Am. Chem. Soc 130 16739
[17] Wilson J A, Yoffe A D 1969 Adv. Phys. 18 193
[18] Kam K K, Parkinson B A1982 J. Phys. Chem. 86 463
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