ZnO晶格常数优化和电子结构的第一性原理研究

First-Principles Research of Lattice Constant Optimization and Electronic Structure of ZnO

采用基于密度泛函理论(DFT)框架下局域密度近似平面波超软赝势法,计算了纤锌矿ZnO的晶格常数、弹性模量、能带结构和态密度。理论预测ZnO是一种直接禁带半导体材料,导带底和价带顶都位于布里渊区中心G点处。计算结果与其他文献结果吻合较好,为ZnO光电材料的设计与应用提供了理论依据。

Based on the density functional theory （DFT）, studied the bulk properties of the wurtzite ZnO such as lattice parameters, bulk modulus, band structure and the density of state by using a plane-wave ultrasoft pseudopotential technique. The theory predicts that the ZnO is a direct band gap semiconductor material, and the bottommost conduc- tion band and the top of valence band are located in the G point of Brillouin zone. The calculation results agree well with the results in other literatures, and provides theoretical basis for the design and application of optoelectronic materials of ZnO.