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First principles study of fluorinated boron-carbon sheets

Xu Lei Dai Zhen-Hong Wang Sen Liu Bing Sun Yu-Ming Wang Wei-Tian

First principles study of fluorinated boron-carbon sheets

Xu Lei, Dai Zhen-Hong, Wang Sen, Liu Bing, Sun Yu-Ming, Wang Wei-Tian
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  • Based on the first principles, we investigate the structures and electronic properties of fluorinated BC3, BC5, and BC7. Through the fluorination of BC structure, boron-carbon sheets are more stable than the hydrogenation. The results show that the system becomes semiconductor only on condition that the boron atoms can be bonded with the carbon atoms, whereas, the whole system will become the conductor when all atoms participate in the bonding. With the variation of fluorination degrees, semiconductor-metal transitions appear in the BC3 compounds and metal-semiconductor-metal transitions appear in the BC5 and BC7 sheet. Theoretical analyses find that pz orbital of boron atoms plays an important role in the electronic transition. Because of the rich electronic properties, this kind of fluorinated boron-carbon compound will become potential nanoelectronic materials and our results can play a role in guiding experiments.
    • Funds: Project supported by the Program for the New Century Excellent Talents in University of Ministry of Education, China (Grant No. NCET-09-0867).
    [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

  • [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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  • Received Date:  04 January 2014
  • Accepted Date:  12 February 2014
  • Published Online:  20 May 2014

First principles study of fluorinated boron-carbon sheets

  • 1. Institute of Opto-electronic Information Science and Technology, Yantai University, Yantai 264005, China
Fund Project:  Project supported by the Program for the New Century Excellent Talents in University of Ministry of Education, China (Grant No. NCET-09-0867).

Abstract: Based on the first principles, we investigate the structures and electronic properties of fluorinated BC3, BC5, and BC7. Through the fluorination of BC structure, boron-carbon sheets are more stable than the hydrogenation. The results show that the system becomes semiconductor only on condition that the boron atoms can be bonded with the carbon atoms, whereas, the whole system will become the conductor when all atoms participate in the bonding. With the variation of fluorination degrees, semiconductor-metal transitions appear in the BC3 compounds and metal-semiconductor-metal transitions appear in the BC5 and BC7 sheet. Theoretical analyses find that pz orbital of boron atoms plays an important role in the electronic transition. Because of the rich electronic properties, this kind of fluorinated boron-carbon compound will become potential nanoelectronic materials and our results can play a role in guiding experiments.

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