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采用密度泛函计算方法, 研究了二维单层硅Si6H4Ph2的稳定性及其电子结构. 通过对纯硅纳米片Si6、加氢钝化的硅纳米片Si6H6以及添加苯基钝化的硅纳米片Si6H4Ph2对比研究, 揭示了Si6H4Ph2的稳定性机理. 通过电子结构研究, 发现Si6H4Ph2与Si6H6类似, 显示间接带隙半导体性质.
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关键词:
- 单层硅Si6H4Ph2 /
- 稳定性 /
- 电子结构 /
- 密度泛函
The stability and electronic structure of Si6H4Ph2 are investigated by a comparative study of pure silicon nanosheet Si6, hydrogen-passivated silicon nanosheet Si6H6 and phenyl-passivated silicon nanosheet Si6H4Ph2 using density functional calculations. The mechanism on the stability of Si6H4Ph2 is elucidated. In addition, by examining the electronic structures of Si6H6 and Si6H4Ph2, we find the they both behave like an indirect gap semiconductor with a quite large gap.-
Keywords:
- single layer Si6H4Ph2 /
- stability /
- electronic structure /
- density functional 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, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V, Firsov A A 2006 Nature 438 197
[3] Morishita T, Russo S P, Sook I K, Spencer M J S, Nishio K, Mikami M 2010 Phys. Rev. B 82 045419
[4] Nakano H, Mitsuoka T, Harada M, Horibuchi K, Nozaki H, Takahashi N, Nonaka T, Seno Y, Nakamura H 2006 Angew. Chem. 45 6303
[5] Yusuke S, Hirotaka O, Takuya M, Takeshi M, Koji N, Toshiaki O, Hideyuki N 2011 J. Am. Chem. Soc. 132 5946
[6] Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[7] Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[8] Wu H P, Chen D G, Huang D C, Deng K M 2012 Acta Phys. Sin. 61 037101 (in Chinese) [吴海平, 陈栋国, 黄德财, 邓开明 2012 物理学报 61 037101]
[9] Blochl P E 1994 Phys. Rev. B 50 17953
[10] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[11] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[12] Cahangirov S, Topsakal M, Akturk E, Sahin H, Ciraci S 2009 Phys. Rev. Lett. 102 236804
[13] Dahn J R, Way B M, Fuller E 1993 Phys. Rev. B 48 17872
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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] Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V, Firsov A A 2006 Nature 438 197
[3] Morishita T, Russo S P, Sook I K, Spencer M J S, Nishio K, Mikami M 2010 Phys. Rev. B 82 045419
[4] Nakano H, Mitsuoka T, Harada M, Horibuchi K, Nozaki H, Takahashi N, Nonaka T, Seno Y, Nakamura H 2006 Angew. Chem. 45 6303
[5] Yusuke S, Hirotaka O, Takuya M, Takeshi M, Koji N, Toshiaki O, Hideyuki N 2011 J. Am. Chem. Soc. 132 5946
[6] Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15
[7] Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[8] Wu H P, Chen D G, Huang D C, Deng K M 2012 Acta Phys. Sin. 61 037101 (in Chinese) [吴海平, 陈栋国, 黄德财, 邓开明 2012 物理学报 61 037101]
[9] Blochl P E 1994 Phys. Rev. B 50 17953
[10] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[11] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[12] Cahangirov S, Topsakal M, Akturk E, Sahin H, Ciraci S 2009 Phys. Rev. Lett. 102 236804
[13] Dahn J R, Way B M, Fuller E 1993 Phys. Rev. B 48 17872
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