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The structural stability and the electronic properties of two-dimensional monolayer BC2N are studied by employing the first principles method based on the density functional theory. 16 polymorphic structures of monolayer BC2N are calculated. Analysis of the 16 band structures suggests that the structure with the highest symmetry is of a semimetal which is the same as graphene. All the other structures are of semiconductors with different band gaps, of which the most stable structure is of semiconductor with a direct gap of 1.63 eV. Based on the deformation charge density and the Bader analysis, the bonds CC, CN, CB, and BN in the most stable monolayer BC2N are mainly covalent, however, they present also significant ionic behaviors. Exerting a stress on the monolayer BC2N sheet changes the band gap, showing that the band gap increases during the compression while decreases during the stretch, and the system keeps a direct semiconductor.
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Keywords:
- BC2N /
- monolayer atomic sheet /
- electronic structures /
- ab initio 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] Novoselov K S, Jiang D, Sehedin F, Booth T J, Khotkevich V V, Morozov S V, Geim A K 2005 Proc. Natl. Acad. Sci. 102 10451
[3] [4] Geim A K, Novoselov K S 2007 Nat. Mater. 6 183
[5] [6] Novoselov K S, Geim A K, Morozv S V, Jiangl D, Katsnelson M I, Grigorieval I V, Dubonos S V, Firsov A A 2005 Nature 438 197
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[9] [10] [11] Lin Q B, Li A Y, Wen Y H, Zhu Z Z 2009 Solid State Sci. 11 2142
[12] 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]
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[22] Ci L, Song L, Jin C H, Jariwala D, Wu D X, Li Y J, Rivastava A, Wang Z F, Storr K, Balicas L, Liu F, Ajayan P M 2010 Nat. Mater. 9 430
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[37] [38] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[39] [40] Liu A Y, Wentzcovitch R M, Cohen M L 1989 Phys. Rev. B 39 1760
[41] [42] Wu S Q 2009 Ph. D. Dissertation (Xiamen: Xiamen University) (in Chinese) [吴顺情 2009 博士学位论文(厦门:厦门大学)]
[43] -
[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] Novoselov K S, Jiang D, Sehedin F, Booth T J, Khotkevich V V, Morozov S V, Geim A K 2005 Proc. Natl. Acad. Sci. 102 10451
[3] [4] Geim A K, Novoselov K S 2007 Nat. Mater. 6 183
[5] [6] Novoselov K S, Geim A K, Morozv S V, Jiangl D, Katsnelson M I, Grigorieval I V, Dubonos S V, Firsov A A 2005 Nature 438 197
[7] [8] Zhang Y, Tan J W, Stormer H L, Kim P 2005 Nature 438 201
[9] [10] [11] Lin Q B, Li A Y, Wen Y H, Zhu Z Z 2009 Solid State Sci. 11 2142
[12] 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]
[13] [14] [15] Han W Q, Wu L J, Zhu Y M, Watanabe K, Taniguchi T 2008 Appl. Phys. Lett. 93 223103
[16] [17] Hernandez Y, Nicolosi V, Lotya M, Blighe F, Sun Z, De S, McGovern I T, Holland B, Byrne M, Gunko Y, Boland J, Niraj P, Duesberg G, Krishnamurti S, Goodhue R, Hutchison J, Scardaci V, Ferrari A C, Coleman J N 2008 Nat. Nanotech. 3 563
[18] [19] Golberg D, Bando Y, Bourgeois L, Kurashima K, Sato T 2000 Appl. Phys. Lett. 77 1979
[20] [21] Zhi C Y, Bando Y, Tang C C, Honda S, Kuwahara H, Golberg D 2006 J. Mater. Res. 21 2794
[22] Ci L, Song L, Jin C H, Jariwala D, Wu D X, Li Y J, Rivastava A, Wang Z F, Storr K, Balicas L, Liu F, Ajayan P M 2010 Nat. Mater. 9 430
[23] [24] Kaner R B, Kouvetakis J, Warble C E, Sattler M L, Bartlett N 1987 Mater. Res. Bull. 22 399
[25] [26] Kouvetakis J, Sasaki T, Shen C, Hagiwara R, Lerner M, Krishnan K M, Bartlett N 1989 Synth. Metals 34 1
[27] [28] [29] Nozaki H, Itoh S 1996 J. Phys. Chem. Solids 57 41
[30] Kresse G, Furthmller J 1996 Comput. Mater. Sci. 6 15
[31] [32] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[33] [34] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[35] [36] Perdew J P, Chevary J A,Vosko S H, Jackson K A, Vosko S H, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[37] [38] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[39] [40] Liu A Y, Wentzcovitch R M, Cohen M L 1989 Phys. Rev. B 39 1760
[41] [42] Wu S Q 2009 Ph. D. Dissertation (Xiamen: Xiamen University) (in Chinese) [吴顺情 2009 博士学位论文(厦门:厦门大学)]
[43]
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