Theoretical optoelectronic analysis of intermediate-band photovoltaic material based on ZnY_(1-x) O_x(Y = S,Se,Te) semiconductors by first-principles calculations  

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 

机构地区：[1]School of Electrical and Information Engineering,Anhui University of Science and Technology [2]Nanjing National Laboratory of Microstructures,School of Electronic Science and Engineering,Nanjing University [3]Data Storage Institute,A*STAR,Singapore 117608,Singapore

出　　处：《Chinese Physics B》2013年第10期463-468,共6页中国物理B（英文版）

基　　金：Project supported by the State Key Program for Basic Research of China (Grant No.2011CB302003);the Project of High Technology Research and Development Program of China (Grant No.2007AA03Z404);the National Natural Science Foundation of China (Grant Nos.60990312,61274058,61025020,and 61073101);the Natural Science Foundation of Anhui Province,China (Grant No.1208085QF116)

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.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.

关 键 词：intermediate band （IB） electronic band structure optical properties ELECTRONEGATIVITY 

分 类 号：O469[理学—凝聚态物理] TN304[理学—电子物理学]