单层硅Si6H4Ph2的稳定性和电子结构密度泛函研究

宋健; 李锋; 邓开明; 肖传云; 阚二军; 陆瑞锋; 吴海平

doi:10.7498/aps.61.246801

摘要

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.

关键词:

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:

作者及机构信息

1.
南京理工大学理学院应用物理系, 南京 210094

基金项目: 国家自然科学基金(批准号: 10974096, 11004107)和高等学校博士学科点专项科研基金(批准号: 20103219110032, 20113219110032)资助的课题.

Authors and contacts

1.
Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 10974096, 11004107), and the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant Nos. 20103219110032, 20113219110032 ).

参考文献

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[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

施引文献

[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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