The electronic band structures of periodic models for S^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 semi...The electronic band structures of periodic models for S^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.展开更多
基金supported by the National Natural Science Foundation of China (Grant No. 50775101)the New Century Excellent Talents (Grant No. NCET-04-0515)+2 种基金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)
文摘The electronic band structures of periodic models for S^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.
