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采用基于密度泛函理论的第一性原理方法,对二维BC2N薄片的结构稳定性和电子性质进行了系统的研究.计算了BC2N化合物16种可能的二维单层结构.对它们的能带结构分析发现,对称性最高的构型与石墨烯一样是一种半金属,而其他二维结构则为有不同带隙的半导体,其中最稳定的构型是带隙值为1.63 eV的直接带隙半导体.对最稳定构型的差分电荷密度分析和Bader分析发现:在最稳定的构型中,CC键、CN键、CB键和BN键主要以共价键的形式呈现,也具有比较明显的离子性.在应力作用下最稳定构型的单层BC2N的带隙宽度会发生变化,压缩时带隙变宽,而拉伸时带隙变窄,但仍然为直接带隙半导体.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
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[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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