Electronic band transformation from indirect gap to direct gap in Si—H compound

doi:10.1088/1674-1056/19/7/077103

中国物理B ›› 2010, Vol. 19 ›› Issue (7): 77103-077103.doi: 10.1088/1674-1056/19/7/077103

Electronic band transformation from indirect gap to direct gap in Si—H compound

丁建宁¹, 袁宁一¹, 王君雄², 坎标², 陈效双³

(1)Center for Low-Dimensional Materials, Micro-Nano Devices and System, Jiangsu Polytechnic University, Changzhou 213164, China;Center for Micro/Nano Science and Technology, Jiangsu University, Zhenjiang 212013, China;Key Laboratory of New Energy Source, Cha; (2)Center for Micro/Nano Science and Technology, Jiangsu University, Zhenjiang 212013, China; (3)National Laboratory of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China

出版日期:2010-07-15 发布日期:2010-07-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 50775101), the New Century Excellent Talents (Grant No. NCET-04-0515), and the Jiangsu Provincial Science and Technology Supporting Project, China (Grant No. BE2008030), Qing Lan Project (2008-04), Jiangsu University Natural Science Foundation of China (Grant No. 07KJB430023).

Electronic band transformation from indirect gap to direct gap in Si—H compound

Ding Jian-Ning(丁建宁)^a)b)d)†, Wang Jun-Xiong(王君雄)^b), Yuan Ning-Yi(袁宁一)^a)b)d), Kan Biao(坎标)^b), and Chen Xiao-Shuang(陈效双)^c)

^a Center for Low-Dimensional Materials, Micro-Nano Devices and System, Jiangsu Polytechnic University, Changzhou 213164, China; ^b Center for Micro/Nano Science and Technology, Jiangsu University, Zhenjiang 212013, China; ^c National Laboratory of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China; ^d Key Laboratory of New Energy Source, Changzhou 213164, China

Online:2010-07-15 Published:2010-07-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 50775101), the New Century Excellent Talents (Grant No. NCET-04-0515), and the Jiangsu Provincial Science and Technology Supporting Project, China (Grant No. BE2008030), Qing Lan Project (2008-04), Jiangsu University Natural Science Foundation of China (Grant No. 07KJB430023).

摘要/Abstract

摘要： The electronic band structures of periodic models for Si—H compounds are investigated by the density functional theory. Our results show that the Si—H compound changes from indirect-gap semiconductor to direct-gap semiconductor with the increase of H content. The density of states, the partial density of states and the atomic charge population are examined in detail to explore the origin of this phenomenon. It is found that the Si—Si bonds are affected by H atoms, which results in the electronic band transformation from indirect gap to direct gap. This is confirmed by the nearest neighbour semi-empirical tight-binding (TB) theory.

Abstract: The electronic band structures of periodic models for Si—H compounds are investigated by the density functional theory. Our results show that the Si—H compound changes from indirect-gap semiconductor to direct-gap semiconductor with the increase of H content. The density of states, the partial density of states and the atomic charge population are examined in detail to explore the origin of this phenomenon. It is found that the Si—Si bonds are affected by H atoms, which results in the electronic band transformation from indirect gap to direct gap. This is confirmed by the nearest neighbour semi-empirical tight-binding (TB) theory.

Key words: Si—H compounds, band structure, density functional theory, tight-binding calculation

中图分类号: (Other inorganic compounds)

71.20.Ps

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))

丁建宁, 王君雄, 袁宁一, 坎标, 陈效双. Electronic band transformation from indirect gap to direct gap in Si—H compound[J]. 中国物理B, 2010, 19(7): 77103-077103.

Ding Jian-Ning(丁建宁), Wang Jun-Xiong(王君雄), Yuan Ning-Yi(袁宁一), Kan Biao(坎标), and Chen Xiao-Shuang(陈效双). Electronic band transformation from indirect gap to direct gap in Si—H compound[J]. Chin. Phys. B, 2010, 19(7): 77103-077103.

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Electronic band transformation from indirect gap to direct gap in Si—H compound

Electronic band transformation from indirect gap to direct gap in Si—H compound

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