关键词: 纤锌矿CdSe;第一性原理;Zn掺杂;光学性质

Abstract: Band structures , density of states and optical properties of different concentration of Zn atom dopping wurtzite Cd 1 -x Zn x Se are calculated and studied with plane-wave ultrasoft pseudopotential method based on first-principles density functional theory .After full relaxation , the calculations show that the volume of Cd1-xZnxSe increases, the formation energy of Cd1-xZnxSe reduces and the stability of Cd1 -x Znx Se become stronger with the increasing Zn impurity concentration .The Zn doping leads to the conduction band shift from low-energy area to high-energy area , and also band gaps of doped systems become wider .Zn-Se bond shows strong interaction , the Mulliken overpopulation is bigger , more covalent bonding character .The changing of gap induced blue shift of the optical transition peak .In the ultraviolet area around 9.75 eV, the absorption of doping system strength achieve its greatest and least energy loss .

Key words: Band structures , density of states and optical properties of different concentration of Zn atom dopping wurtzite Cd 1 -x Zn x Se are calculated and studied with plane-wave ultrasoft pseudopotential method based on first-principles density functional theory .After full relaxation , the calculations show that the volume of Cd1-xZnxSe increases, the formation energy of Cd1-xZnxSe reduces and the stability of Cd1 -x Znx Se become stronger with the increasing Zn impurity concentration .The Zn doping leads to the conduction band shift from low-energy area to high-energy area , and also band gaps of doped systems become wider .Zn-Se bond shows strong interaction , the Mulliken overpopulation is bigger , more covalent bonding character .The changing of gap induced blue shift of the optical transition peak .In the ultraviolet area around 9.75 eV, the absorption of doping system strength achieve its greatest and least energy loss .