Ag掺杂ZnO的第一性原理计算

First-Principles Calculation of ZnO Doped with Ag

采用基于密度泛函理论的第一性原理赝势法对Ag掺杂ZnO的几何结构、杂质形成能和电子结构进行了比较系统的研究.研究表明,掺Ag导致晶格膨胀;在ZnO晶格中,杂质Ag最可能以替代Zn位出现,此时将形成一个深受主能级.文中的计算结果与其他研究者的实验结果相吻合.

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.