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基于第一性原理的理论计算，研究了不同氟化程度的BC3，BC5，BC7 的稳定结构和电子特征，发现通过B原子替代C原子，F原子与平面结构的结合能力更强了，氟化的硼碳结构比氢化的硼碳结构更加稳定. 研究发现：当只有C原子与F原子成键时，体系变成半导体，而当B原子与F 原子成键时，即所有原子都与F 原子成键，体系变成导体. 通过不同程度的氟化，BC3发生半 导体-金属的转变，BC5和BC7 发生金属-半导体-金属的转变. 理论分析表明，B原子的pz 轨道对电学性质变化有较大影响. 由于其丰富的电学特性，此类氟化硼碳平面在纳米电子器件领域中具有潜在应用，并且该结果对实验合成也有一定的指导意义.
[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] Berger C, Song Z, Li T, Li X, Ogbazghi A Y, Feng R, Dai Z, Marchenkov A N, Conrad E H, First P N, De Heer W A 2006 Science 312 1191
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[4] 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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[23] 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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[25] Subrahmanyam K S, Panchakarla L S, Govindaraj A, Rao C N R 2009 J. Phys. Chem. C 113 4257
[26] Wang D, Zhang Z H, Deng X Q, Fan Z Q 2013 Acta Phys. Sin. 62 207101 (in Chinese) [王鼎, 张振华, 邓小清, 范志强 2013 物理学报 62 207101]
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[29] Xi C, Jun N 2013 Phys. Rev. B 88 115430
[30] Zhao Y C, Dai Z H, Sui P F, Zhang X L 2013 Acta Phys. Sin. 62 137301 (in Chinese) [赵银昌, 戴振宏, 隋鹏飞, 张晓玲 2013 物理学报 62 137301]
[31] Ding Y, Wang Y L, Ni J, Shi L, Shi S Q, Li C R, Tang W H 2011 Nanoscale Res. Lett. 6 190
[32] Ding Y, Ni J 2009 J. Phys. Chem. C 113 18468
[33] Hohenberg P, Kohn W 1964 Phys. Rev. 136 B864
[34] Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[35] Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[36] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[37] Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
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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] Berger C, Song Z, Li T, Li X, Ogbazghi A Y, Feng R, Dai Z, Marchenkov A N, Conrad E H, First P N, De Heer W A 2006 Science 312 1191
[3] Yin W H, Han Q, Yang X H 2012 Acta Phys. Sin. 61 248502 (in Chinese) [尹伟红, 韩勤, 杨晓红 2012 物理学报 61 248502]
[4] 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]
[5] Geim A K, Novoselov K S 2007 Nat. Mater. 6 183
[6] Castro Neto A H, Guinea F 2009 Rev. Mod. Phys. 91 109
[7] Xu X G, Zhang D L, Wu Y, Zhang X, Li X Q, Yang H L, Jiang Y 2012 Rare Metals 31 107
[8] Zhang D L, Xu X G, Wang W, Zhang X, Yang H L, Wu Y, Ma C Z, Jiang Y 2012 Rare Metals 31 112
[9] Pan Z J, Zhang L T, Wu J S 2005 Acta Phys. Sin. 54 5308 (in Chinese) [潘志军, 张澜庭, 吴建生 2005 物理学报 54 5308]
[10] Chen Z J, Xiao H Y, Zu X T 2005 Acta Phys. Sin. 54 5301 (in Chinese) [陈中钧, 肖海燕, 祖小涛 2005 物理学报 54 5301]
[11] Yin D, Liu F Q, Fan X J 2005 Chin. Phys. B 14 2287
[12] Wei H Y, Xiong X L, Song H T, Luo S Z 2010 Chin. Phys. Lett. 27 097102
[13] Liu D D, Zhang H 2010 Chin. Phys. Lett. 27 093601
[14] Feng H J, Liu F M 2008 Chin. Phys. Lett. 25 671
[15] 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
[16] Sahin H, Ataca C, Ciraci S 2010 Phys. Rev. B 81 205417
[17] Topsakal M, Cahangirov S, Ciraci S 2010 Appl. Phys. Lett. 96 091912
[18] Boukhvalov D W 2010 Physica E 43 199
[19] Cheng S H, Zou K, Okino F, Gutierrez H R, Gupta A, Shen N, Eklund P C, Sofo J O, Zhu J 2010 Phys. Rev. B 81 205435
[20] Sahin H, Topsakal M, Ciraci S 2011 Phys. Rev. B 83 115432
[21] Charlier J C, Gonze X, Michenaud J P 1993 Phys. Rev. B 47 16162
[22] 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
[23] 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
[24] Panchakarla L S, Govindaraj A, Rao C N R 2007 ACS Nano 1 494
[25] Subrahmanyam K S, Panchakarla L S, Govindaraj A, Rao C N R 2009 J. Phys. Chem. C 113 4257
[26] Wang D, Zhang Z H, Deng X Q, Fan Z Q 2013 Acta Phys. Sin. 62 207101 (in Chinese) [王鼎, 张振华, 邓小清, 范志强 2013 物理学报 62 207101]
[27] Pontes R B, Fazzio A, Dalpian G M 2009 Phys. Rev. B 79 033412
[28] Magri R 1994 Phys. Rev. B 49 2805
[29] Xi C, Jun N 2013 Phys. Rev. B 88 115430
[30] Zhao Y C, Dai Z H, Sui P F, Zhang X L 2013 Acta Phys. Sin. 62 137301 (in Chinese) [赵银昌, 戴振宏, 隋鹏飞, 张晓玲 2013 物理学报 62 137301]
[31] Ding Y, Wang Y L, Ni J, Shi L, Shi S Q, Li C R, Tang W H 2011 Nanoscale Res. Lett. 6 190
[32] Ding Y, Ni J 2009 J. Phys. Chem. C 113 18468
[33] Hohenberg P, Kohn W 1964 Phys. Rev. 136 B864
[34] Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[35] Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[36] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[37] Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[38] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[39] Miyamoto Y, Rubio A, Louie S G, Cohen M L 1994 Phys. Rev. B 50 18360
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