中文摘要：

基于第一性原理的Hartree—Fock和密度泛函理论（DFT）混合近似，对纤锌矿ZnO及不同量Be掺杂BexZn1-xO进行了计算．结果表明，Be的掺入导致BexZn1-xO的禁带宽度增大，这一结果与实验有着较好的符合．同时对BexZn1-x的晶格结构、能带结构及电子态密度进行了分析，Be的掺入致使Zn 4s态向高能端移动是禁带宽度增大的主要原因．

英文摘要：

The electronic structures of pure and Be-doped wurtzite ZnO have beed studied with the ab-initio package Crysta106 based on Hartree-Fock and density functional theory （DFT） approximation. The calculated results indicate that the band gap of BexZn1-x broadens along with increasing the Be-doping concentrations and are consistent with experimental resuits. Meanwhile, the lattice parameters, band-structure and density of states of BexZn1-x were analysed and showed that, the bottom of states, could gradually shift to a higher energy conduction band, determined by Zn4s electron due to Be-doping.