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 function...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.展开更多
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)+1 种基金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)
文摘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.
