First-Principles Calculation of ZnO Doped with Ag
Ag掺杂ZnO的第一性原理计算

A method using first principles and pseudopotentials based on density functional theory is applied to calculate the geometric structure,the formation energy of impurities,and the electronic structure of ZnO doped with Ag.The calculations indicate that ZnO doped with Ag expands.Furthermore,Ag dopants prefer to occupy the substitutional Zn sites,and an Ag substitution at a Zn site behaves as a deep acceptor.Our results are in good agreement with other calculated and experimental results.