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

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

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.

Keywords: Si—H compounds band structure density functional theory tight-binding calculation

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PACS:	71.20.Ps	(Other inorganic compounds)
	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.))

Fund: 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).

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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 2010 Chin. Phys. B 19 077103

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

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