中国物理B ›› 2013, Vol. 22 ›› Issue (10): 107103-107103.doi: 10.1088/1674-1056/22/10/107103
• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇 下一篇
吴孔平a b, 顾书林b, 叶建东b, 汤琨c, 朱顺明b, 周孟然a, 黄友锐a, 张荣b, 郑有炓b
Wu Kong-Ping (吴孔平)a b, Gu Shu-Lin (顾书林)b, Ye Jian-Dong (叶建东)b, Tang Kun (汤琨)c, Zhu Shun-Ming (朱顺明)b, Zhou Meng-Ran (周孟然)a, Huang You-Rui (黄友锐)a, Zhang Rong (张荣)b, Zheng You-Dou (郑有炓)b
摘要: The structural, energetic, and electronic properties of lattice highly mismatched ZnY1-xOx (Y=S, Se, Te) ternary alloys with dilute O concentrations are calculated from first principles within the density functional theory. We demonstrate the formation of an isolated intermediate electronic band structure through diluted O-substitute in zinc-blende ZnY (Y=S, Se, Te) at octahedral sites in a semiconductor by the calculations of density of states (DOS), leading to a significant absorption below the band gap of the parent semiconductor and an enhancement of the optical absorption in the whole energy range of the solar spectrum. It is found that the intermediate band states should be described as a result of the coupling between impurity O 2p states with the conduction band states. Moreover, the intermediate bands (IBs) in ZnTeO show high stabilization with the change of O concentration resulting from the largest electronegativity difference between O and Te compared with in the other ZnSO and ZnSeO.
中图分类号: (Electron density of states and band structure of crystalline solids)