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According to the first principles, we investigate the structure, electronic, and magnetic properties of fluorinated graphene doped with external X (Al, P, Ga, As, Si) atoms at double vacancies, and find that like double vacancy doping of graphene, this kind of the fluorinated graphene divacancy substitution is also an ideal choice for substitutional doping. The results show that the electronic property and magnetic property of the fluorinated graphene both have large changes: the fluorinated graphene doped with Al (Ga) atoms can cause the semiconductor-to-metal transitions and induce magnetic moments. The fluorinated graphene doped with P (As) atoms becomes spin-polarized semiconductor. The Si doped fluorinated graphene keeps the semiconductor properties unchanged and has no magnetic moments. Through the further discussion about the mechanism of magnetism the relation between the doping concentration and magnetic property is obtained, and the magnetic properties in different doping situations are found to be caused by the different orbital electrons of different atoms. The divacancy substitutional doping behaviors enrich not only the doping ways of fluorinated graphene materials, but also its distinctive electronic and magnetic characteristics, which make this doping structure have potential applications in future electronic devices.
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Keywords:
- first principles /
- fluorinated graphene /
- substitutional doping /
- electronic and magnetic properties
[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] Kim J, Park H, Hannon J B, Bedell S W, Fogel K, Sadana D K, Dimitrakopoulos C 2013 Science 342 833
[3] Liu Y, Yao J, Chen C, Miao L, Jiang J J 2013 Acta Phys. Sin. 62 063601(in Chinese)[刘源, 姚洁, 陈驰, 缪灵, 江建军 2013 物理学报 62 063601]
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[6] 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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[9] Robinson J T, Burgess J S, Junkermeier C E, Badescu S C, Reinecke T L, Perkins F K, Zalalutdniov M K, Baldwin J W, Culbertson J C, Sheehan P E, Snow E S 2010 Nano Lett. 10 3001
[10] Xu X G, Zhang D L, Wu Y, Zhang X, Li X Q, Yang H L, Jiang Y 2012 Rare Metals 31 107
[11] Chen L L, Guo L W, Liu Y, Li Z L, Huang J, Lu W 2013 Chin. Phys. B 22 107901
[12] Mei F, Zhang D W, Zhu S L 2013 Chin. Phys. B 22 116106
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[15] Wang X, Li X, Zhang L, Yoon Y, Weber P K, Wang H, Guo J, Dai H 2009 Science 324 768
[16] Ao Z M, Yang J, Li S, Jiang Q 2008 Chem. Phys. Lett. 461 276
[17] Dai J, Yuan J 2010 Phys. Rev. B 81 165414
[18] Denis P A 2010 Chem. Phys. Lett. 492 251
[19] Gao T H 2014 Acta Phys. Sin. 63 046102(in Chinese)[高潭华 2014 物理学报 63 046102]
[20] Tsetseris L, Wang B, Pantelides S T 2014 Phys. Rev. B 89 035411
[21] Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[22] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[23] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[24] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[25] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
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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] Kim J, Park H, Hannon J B, Bedell S W, Fogel K, Sadana D K, Dimitrakopoulos C 2013 Science 342 833
[3] Liu Y, Yao J, Chen C, Miao L, Jiang J J 2013 Acta Phys. Sin. 62 063601(in Chinese)[刘源, 姚洁, 陈驰, 缪灵, 江建军 2013 物理学报 62 063601]
[4] Tang J, Liu A P, Li P G, Shen J Q, Tang W H 2014 Acta Phys. Sin. 63 107801(in Chinese)[汤建, 刘爱萍, 李培刚, 沈静琴, 唐为华 2014 物理学报 63 107801]
[5] 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
[6] 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
[7] Boukhvalov D W 2010 Physica E 43 199
[8] Sahin H, Topsakal M, Ciraci S 2011 Phys. Rev. B 83 115432
[9] Robinson J T, Burgess J S, Junkermeier C E, Badescu S C, Reinecke T L, Perkins F K, Zalalutdniov M K, Baldwin J W, Culbertson J C, Sheehan P E, Snow E S 2010 Nano Lett. 10 3001
[10] Xu X G, Zhang D L, Wu Y, Zhang X, Li X Q, Yang H L, Jiang Y 2012 Rare Metals 31 107
[11] Chen L L, Guo L W, Liu Y, Li Z L, Huang J, Lu W 2013 Chin. Phys. B 22 107901
[12] Mei F, Zhang D W, Zhu S L 2013 Chin. Phys. B 22 116106
[13] Xu L, Dai Z H, Wang S, Liu B, Sun Y M, Wang W T 2014 Acta Phys. Sin. 63 107102(in Chinese)[徐雷, 戴振宏, 王森, 刘兵, 孙玉明, 王伟田 2014 物理学报 63 107102]
[14] Bangert U, Bleloch A, Gass M H, Seepujak A, van den Berg J 2010 Phys. Rev. B 81 245423
[15] Wang X, Li X, Zhang L, Yoon Y, Weber P K, Wang H, Guo J, Dai H 2009 Science 324 768
[16] Ao Z M, Yang J, Li S, Jiang Q 2008 Chem. Phys. Lett. 461 276
[17] Dai J, Yuan J 2010 Phys. Rev. B 81 165414
[18] Denis P A 2010 Chem. Phys. Lett. 492 251
[19] Gao T H 2014 Acta Phys. Sin. 63 046102(in Chinese)[高潭华 2014 物理学报 63 046102]
[20] Tsetseris L, Wang B, Pantelides S T 2014 Phys. Rev. B 89 035411
[21] Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[22] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[23] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[24] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[25] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
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