吴孔平, 鲁开林, 蒋建彗, 顾书林, 汤琨, 叶建东, 朱顺明, 张荣, 郑有炓
理论物理通讯. 2015, 63(06): 769-776.
The electronic structure characters are calculated for the Zn1-xMxO alloys with some Zn atoms in ZnO substituted by 3d transition-metal atoms (M), in order to find out which of these alloys could provide an intermediate band material used for fabricating high efficiency solar cell. Especially, among of these alloys, the electronic structure character and optical performance of Zn1-xCrxO alloys clearly show an intermediate band filled partially and isolated from the VB and the CB in energy band structure of ZnO host, and the intermediate band characters can be preserved with increasing Cr concentrations no more than 8.33% in Zn1-xCrxO alloys, at the same time, the ratio 0.52 of EgFC to EgVF in Zn1-xCrxO, (x=4.16%) alloy is closest to the optimal ratio of 0.57. Besides, compared to the ZnO, the optical absorption does indicate a great improved absorption below the calculated band gap of the ZnO and an enhancement of the optical absorption in the whole solar spectral energy range.