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We study the electronic properties of Cr- and W-doped single-layer MoS2 using an ab initio method according to the density functional theory. Our calculated results show the energy band structures of MoS2 are significantly affected by Cr doping, but not by W doping at a high doping concentration. The effects of Cr doping manifest as the transition of energy band structure from direct to indirect, and the decrease of band gap. Our further analysis reveals that strain is the direct reason for the change of electronic structure in the Cr-doped MoS2.
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Keywords:
- MoS2 /
- doping /
- electronic structure /
- abinitio
[1] Takada K, Sakurai H, Takayama-Muromachi E, Izumi F, Dilanian R, Sasaki T 2003 Nature 422 53
[2] Shishidou T, Freeman A, Asah R 2001 Phys. Rev. B 64 180401
[3] Lee C, Li Q, Kalb W, Liu X Z, Berger H, Carpick R W, Hone J 2010 Science 328 76
[4] Reed C A, Cheung S K 1977 Proceedings of the National Academy of Sciences 74 1780
[5] Puthussery J, Seefeld S, Berry N, Gibbs M, Law M 2011 J. Am. Chem. Soc. 133 716
[6] Bromley R A, Yoffe A D, Murray R B 1972 J. Phys. C 5 759
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[8] Coehoorn R, Haas C, Degroot R A 1987 Phys. Rev. B 35 6203
[9] Li T S, Galli G L 2007 J. Phys. Chem. C 111 16192
[10] Lebegue S, Eriksson O 2009 Phys. Rev. B 79 115409
[11] Mdleni M M, Hyeon T, Suslick K S 1998 J. Am. Chem. Soc. 120 6189
[12] Rapport L, Bilik Y, Homyonfer M 1997 Nature 387 791
[13] Dominko R, Arcon D, Mrzel A 2002 Adv. Mater. 14 1591
[14] Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nat. Nanotechnol. 6 147
[15] 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
[16] Kuc A, Zibouche N, Heine T 2011 Phys. Rev. B 83 245213
[17] Korn T, Heydrich S, Hirmer M, Schmutzler J, Schuller C 2011 Appl. Phys. Lett. 99 102109
[18] Splendiani A, Sun L, Zhang Y, Li T, Kim J, Chim C Y, Galli G, Wang F 2010 Nano Lett. 10 1271
[19] Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nature Nanotech 6 147
[20] Li H, Yin Z, He Q, Li H, Huang X, Lu G, Fam D W H, Tok A I Y, Zhang Q, Zhang H 2012 Small 8 63
[21] Popov I, Seifert G, Tomanek D 2012 Phys. Rev. Lett. 108 156802
[22] Eda G, Yamaguchi H, Voiry D, Fujita T, Chen M 2011 Nano Lett. 11 5111
[23] Mak K F, Lee C, Hone J, Shan J, Heinz T F 2010 Phys. Rev. Lett. 105 136805
[24] Yin Z, Li H, Li H, Jiang L, Shi Y, Sun Y, Lu G, Zhang Q, Chen X, Zhang H 2012 Nano 6 74
[25] Ding Y, Wang Y L, Ni J, Shi L, Shi S Q, Tang W H 2011 Physica B 406 2254
[26] Xu B, Pan B C 2008 Acta Phys. Sin. 57 6526 (in Chinese) [徐波, 潘必才 2008 57 6526]
[27] Rao J P, Ouyang C Y, Lei M S, Jiang F Y 2012 Acta Phys. Sin. 61 47105 (in Chinese) [饶建平, 欧阳楚英, 雷敏生, 江风益 2012 61 47105]
[28] Monkhorst H J, Pack J F 1979 Phys. Rev. B 13 5188
[29] Wilson J A, Yoffe A D 1969 Adv. Phys. 18 193
[30] Li Y, Zhou Z, Zhang S, Chen Z 2008 J. Am. Chem. Soc. 130 16739
[31] Kam K K, Parkinson B A 1982 J. Phys. Chem. 86 463
[32] Yun W S, Han S W, Hong S C, Kim I G, Lee J D 2012 Phys. Rev. B 85 33305
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[1] Takada K, Sakurai H, Takayama-Muromachi E, Izumi F, Dilanian R, Sasaki T 2003 Nature 422 53
[2] Shishidou T, Freeman A, Asah R 2001 Phys. Rev. B 64 180401
[3] Lee C, Li Q, Kalb W, Liu X Z, Berger H, Carpick R W, Hone J 2010 Science 328 76
[4] Reed C A, Cheung S K 1977 Proceedings of the National Academy of Sciences 74 1780
[5] Puthussery J, Seefeld S, Berry N, Gibbs M, Law M 2011 J. Am. Chem. Soc. 133 716
[6] Bromley R A, Yoffe A D, Murray R B 1972 J. Phys. C 5 759
[7] Mattheis L F 1973 Phys. Rev. Lett. 30 784
[8] Coehoorn R, Haas C, Degroot R A 1987 Phys. Rev. B 35 6203
[9] Li T S, Galli G L 2007 J. Phys. Chem. C 111 16192
[10] Lebegue S, Eriksson O 2009 Phys. Rev. B 79 115409
[11] Mdleni M M, Hyeon T, Suslick K S 1998 J. Am. Chem. Soc. 120 6189
[12] Rapport L, Bilik Y, Homyonfer M 1997 Nature 387 791
[13] Dominko R, Arcon D, Mrzel A 2002 Adv. Mater. 14 1591
[14] Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nat. Nanotechnol. 6 147
[15] 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
[16] Kuc A, Zibouche N, Heine T 2011 Phys. Rev. B 83 245213
[17] Korn T, Heydrich S, Hirmer M, Schmutzler J, Schuller C 2011 Appl. Phys. Lett. 99 102109
[18] Splendiani A, Sun L, Zhang Y, Li T, Kim J, Chim C Y, Galli G, Wang F 2010 Nano Lett. 10 1271
[19] Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nature Nanotech 6 147
[20] Li H, Yin Z, He Q, Li H, Huang X, Lu G, Fam D W H, Tok A I Y, Zhang Q, Zhang H 2012 Small 8 63
[21] Popov I, Seifert G, Tomanek D 2012 Phys. Rev. Lett. 108 156802
[22] Eda G, Yamaguchi H, Voiry D, Fujita T, Chen M 2011 Nano Lett. 11 5111
[23] Mak K F, Lee C, Hone J, Shan J, Heinz T F 2010 Phys. Rev. Lett. 105 136805
[24] Yin Z, Li H, Li H, Jiang L, Shi Y, Sun Y, Lu G, Zhang Q, Chen X, Zhang H 2012 Nano 6 74
[25] Ding Y, Wang Y L, Ni J, Shi L, Shi S Q, Tang W H 2011 Physica B 406 2254
[26] Xu B, Pan B C 2008 Acta Phys. Sin. 57 6526 (in Chinese) [徐波, 潘必才 2008 57 6526]
[27] Rao J P, Ouyang C Y, Lei M S, Jiang F Y 2012 Acta Phys. Sin. 61 47105 (in Chinese) [饶建平, 欧阳楚英, 雷敏生, 江风益 2012 61 47105]
[28] Monkhorst H J, Pack J F 1979 Phys. Rev. B 13 5188
[29] Wilson J A, Yoffe A D 1969 Adv. Phys. 18 193
[30] Li Y, Zhou Z, Zhang S, Chen Z 2008 J. Am. Chem. Soc. 130 16739
[31] Kam K K, Parkinson B A 1982 J. Phys. Chem. 86 463
[32] Yun W S, Han S W, Hong S C, Kim I G, Lee J D 2012 Phys. Rev. B 85 33305
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