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Using first-principles calculations based on density functional theory and plane pseudo-potential method, we investigate the geometric structures, magnetic properties and electronic structures of phosphorene with phosphorus substituted by carbon (CP), oxygen (OP) and sulfur (SP). The results show that the phosphorene with SP presents a less geometric distortion than with OP and CN. Although the pure phosphorene is non-magnetic, all the doped systems are magnetic, each with a magnetization value of 1 μB per cell. The doped systems with stable ferromagnetism play an important role in developing spin electric devices.
[1] Britnell L, Gorbachev R V, Jalil R, Belle B D, Schedin F, Mishchenko A, Georgiou T, Katsnelson M I, Eaves L, Morozov S V, Peres N M R, Leist J, Geim A K, Novoselov K S, Ponomarenko L A 2012 Science 335 947
[2] Oviedo J, Bowler D R, Gillan M J 2002 Surf. Sci. 515 483
[3] Ayari A, Cobas E, Ogundadegbe O, Fuhrer M S 2007 J. Appl. Phys. 101 014507
[4] Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nature Nanotech. 6 147
[5] Yin Z, Li H, Li H, Jiang L, Shi Y, Sun Y, Lu G, Zhang Q, Chen X, Zhang H 2012 ACS Nano 6 74
[6] Zhang Y, Ye J, Matsuhashi Y, Iwasa Y 2012 Nano Lett. 12 1136
[7] Liu J, Liang P, Shu H B, Shen T, Xing S, Wu Q 2014 Acta Phys. Sin. 63 117101 (in Chinese) [刘俊, 梁培, 舒海波, 沈涛, 邢淞, 吴琼 2014 物理学报 63 117101]
[8] Wang Q H, Zadeh K K, Kis K, Coleman J N, Strano M S 2012 Nature Nanotech. 7 699
[9] Lai Z P 2013 Acta Phys. Sin. 62 056801 (in Chinese) [赖占平 2013 物理学报 62 056801]
[10] Takao Y, Morita A 1981 J. Phys. Soc. Jpn. 50 3362
[11] Li L K, Yu Y J, Ye G J, Ge Q Q, Ou X D, Wu H, Feng D L, Chen X H, Zhang Y B 2014 Nature Nanotech. 9 372
[12] Segall M D, Philip J D Lindan, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[13] Du Y L, Ouyang C Y, Shi S Q, Lei M S 2010 J. Appl. Phys. 107 093718
[14] Xiao B, Feng J, Zhou C T, Xing J D, Xie X J, Chen Y H 2008 Chem. Phys. Lett. 459 129
[15] Kudrnovsky J, Turek I, Drchal V, Maca F, Weinberger P, Bruno P 2004 Phys. Rev. B 69115208
[16] Máca F, Kudrnovs J, Drchal V, Bouzerar G 2008 Appl. Phys. Lett. 92 212503
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[1] Britnell L, Gorbachev R V, Jalil R, Belle B D, Schedin F, Mishchenko A, Georgiou T, Katsnelson M I, Eaves L, Morozov S V, Peres N M R, Leist J, Geim A K, Novoselov K S, Ponomarenko L A 2012 Science 335 947
[2] Oviedo J, Bowler D R, Gillan M J 2002 Surf. Sci. 515 483
[3] Ayari A, Cobas E, Ogundadegbe O, Fuhrer M S 2007 J. Appl. Phys. 101 014507
[4] Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nature Nanotech. 6 147
[5] Yin Z, Li H, Li H, Jiang L, Shi Y, Sun Y, Lu G, Zhang Q, Chen X, Zhang H 2012 ACS Nano 6 74
[6] Zhang Y, Ye J, Matsuhashi Y, Iwasa Y 2012 Nano Lett. 12 1136
[7] Liu J, Liang P, Shu H B, Shen T, Xing S, Wu Q 2014 Acta Phys. Sin. 63 117101 (in Chinese) [刘俊, 梁培, 舒海波, 沈涛, 邢淞, 吴琼 2014 物理学报 63 117101]
[8] Wang Q H, Zadeh K K, Kis K, Coleman J N, Strano M S 2012 Nature Nanotech. 7 699
[9] Lai Z P 2013 Acta Phys. Sin. 62 056801 (in Chinese) [赖占平 2013 物理学报 62 056801]
[10] Takao Y, Morita A 1981 J. Phys. Soc. Jpn. 50 3362
[11] Li L K, Yu Y J, Ye G J, Ge Q Q, Ou X D, Wu H, Feng D L, Chen X H, Zhang Y B 2014 Nature Nanotech. 9 372
[12] Segall M D, Philip J D Lindan, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[13] Du Y L, Ouyang C Y, Shi S Q, Lei M S 2010 J. Appl. Phys. 107 093718
[14] Xiao B, Feng J, Zhou C T, Xing J D, Xie X J, Chen Y H 2008 Chem. Phys. Lett. 459 129
[15] Kudrnovsky J, Turek I, Drchal V, Maca F, Weinberger P, Bruno P 2004 Phys. Rev. B 69115208
[16] Máca F, Kudrnovs J, Drchal V, Bouzerar G 2008 Appl. Phys. Lett. 92 212503
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