Theoretical optoelectronic analysis of intermediate-band photovoltaic material based on ZnY_(1-x) O_

• 作 者: 吴孔平 顾书林 叶建东 汤琨 朱顺明 周孟然 黄友锐 张荣 郑有炓
• 机 构: School of Electrical and Information Engineering,Anhui University of Science and Technology,Nanjing
• 出 处: Chinese Physics B
• 发表日期: 2013年10期
• 关键词: photovoltaic impurity conduction stabilization octahedral parent bands dilute di

The structural,energetic,and electronic properties of lattice highly mismatched ZnY1-x O x(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.

The structural, energetic, and electronic properties of lattice highly mismatched ZnY1-x O x (Y = S, Se, Te) ternary alloys with dilute O concentrations were 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. 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 ZnSe O.