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The magnetic and electronic properties of fluorographene doped with M (M=B, N, P, Si) atoms are studied by employing the first principles calculation based on the spin-polarized density functional theory. The results show that the fluorographene doped with B (or P) atoms can cause the semiconductor-to-metal transitions and the fluorographene with doped N (or Si) atoms is still the semiconductor; the substitutional B, P, and N atoms induce magnetic moments of adjacent carbon atoms. For Si atoms doped fluorographene sheet, semiconductor properties keep unchanged, but the band gap changes.
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Keywords:
- fluorographen /
- doping /
- electronic structure /
- first-principles calculations
[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[2] Elias D C, Nair R R, Mohiuddin T M G, Morozov S V, Blake P, Halsall M P, Ferrari A C, Boukhvalov D W, Katsnelson M I, Geim A K, Novoselov K S 2009 Science 323 610
[3] Nair R R, Ren W, Jalil R, Riaz I, Kravets V G, Britnell L, Blake P, Schedin F, Mayorov A S, Yuan S, Katsnelson M I, Cheng H M, Strupinski W, Bulusheva L G, Okotrub A V, Grigorieva I V, Grigorenko A N, Novoselov K S, Geim A K 2010 Small 6 2877
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[5] Chen L Z,Wang X C,Wen Y H, Zhu Z Z 2007 Acta Phys. Sin. 56 2920 (in Chinese) [陈鲁倬, 王晓春, 文玉华, 朱梓忠 2007 56 2920]
[6] Gao T H, Lu D M, Wu S Q, Zhu Z Z 2011 Acta Phys. Sin. 60 047502 (in Chinese) [高潭华, 卢道明, 吴顺情, 朱梓忠 2011 60 047502]
[7] Wang Y L, Ding Y, Shi S Q, Tang W H 2011 Appl. Phys. Lett. 98 163104
[8] Sahin H, Topsakal M, Ciraci S 2011 Phys. Rev. B 83 115432
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[10] Liu H Y, Hou Z F, Hu C H, Yang Y, Zhu Z Z 2012 J. Phys. Chem. C 116 18193
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[12] Wang X, Li X, Zhang L, Yoon Y, Weber P K, Wang H, Guo J, Dai H 2009 Science 324 768
[13] Han M X, Ji Z Y, Shang L W, Chen Y P, Wang H, Liu X, Li D M, Liu M 2011 Chin. Phys. B 20 086102
[14] Lei T M, Liu J J, Zhang Y M, Guo H, Zhang Z Y 2013 Chin. Phys. B 22 117502
[15] Blöchl P E 1994 Phys. Rev. B 50 17953
[16] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[17] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[18] Kresse G, Furthmller J 1996 Comput. Mater. Sci. 6 15
[19] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[20] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[21] Feynman R P 1939 Phys. Rev. 56 340
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[1] Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[2] Elias D C, Nair R R, Mohiuddin T M G, Morozov S V, Blake P, Halsall M P, Ferrari A C, Boukhvalov D W, Katsnelson M I, Geim A K, Novoselov K S 2009 Science 323 610
[3] Nair R R, Ren W, Jalil R, Riaz I, Kravets V G, Britnell L, Blake P, Schedin F, Mayorov A S, Yuan S, Katsnelson M I, Cheng H M, Strupinski W, Bulusheva L G, Okotrub A V, Grigorieva I V, Grigorenko A N, Novoselov K S, Geim A K 2010 Small 6 2877
[4] Wang G C, Yuan J M 2003 Acta Phys. Sin. 52 970 (in Chinese) [王贵春, 袁建民 2003 52 970]
[5] Chen L Z,Wang X C,Wen Y H, Zhu Z Z 2007 Acta Phys. Sin. 56 2920 (in Chinese) [陈鲁倬, 王晓春, 文玉华, 朱梓忠 2007 56 2920]
[6] Gao T H, Lu D M, Wu S Q, Zhu Z Z 2011 Acta Phys. Sin. 60 047502 (in Chinese) [高潭华, 卢道明, 吴顺情, 朱梓忠 2011 60 047502]
[7] Wang Y L, Ding Y, Shi S Q, Tang W H 2011 Appl. Phys. Lett. 98 163104
[8] Sahin H, Topsakal M, Ciraci S 2011 Phys. Rev. B 83 115432
[9] Leenacerts O, Peelaers H, Hernandez-Nieves A D, Partoens B, Peeters F M 2010 Phys. Rev. B 82 195436
[10] Liu H Y, Hou Z F, Hu C H, Yang Y, Zhu Z Z 2012 J. Phys. Chem. C 116 18193
[11] Bangert U, Bleloch A, Gass M H, Seepujak A, van den Berg J 2010 Phys. Rev. B 81 245423
[12] Wang X, Li X, Zhang L, Yoon Y, Weber P K, Wang H, Guo J, Dai H 2009 Science 324 768
[13] Han M X, Ji Z Y, Shang L W, Chen Y P, Wang H, Liu X, Li D M, Liu M 2011 Chin. Phys. B 20 086102
[14] Lei T M, Liu J J, Zhang Y M, Guo H, Zhang Z Y 2013 Chin. Phys. B 22 117502
[15] Blöchl P E 1994 Phys. Rev. B 50 17953
[16] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[17] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[18] Kresse G, Furthmller J 1996 Comput. Mater. Sci. 6 15
[19] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[20] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[21] Feynman R P 1939 Phys. Rev. 56 340
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