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

来源 :Chinese Physics B | 被引量 : 0次 | 上传用户:johnwangjohn
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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. 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. 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 neighbor semi-empirical tight-binding (TB) theory.
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