闪锌矿ZnSe电子结构的第一性原理

 采用基于密度泛函理论（DFT）框架下的第一性原理平面波赝势（PWP）方法，计算了闪锌矿结构ZnSe晶体的晶格常数、能带结构、态密度以及电荷布居，计算结果表明，闪锌矿结构的ZnSe是一种直接带隙半导体材料，其下价带主要由Zn 3d电子贡献，上价带主要由Se 4p电子形成，导带主要来自于Zn 4s电子以及Se原子最外层电子，Zn原子与Se原子之间形成的是包含弱离子键的共价键，净电荷值分别为0.14e和-0.14e。

The First Principles of the Electronic Structures of Sphalerite ZnSe

The electronic structure of sphalerite ZnSe was calculated by the method of the Plane Wave Pseudopotential (PWP) of the first priciples with Density Functional Theory (DFT), including crystal lattice constant, energy band structure, density of states and Mulliken population. The calculation results show that ZnSe is a direct-band-gap semiconductor material, with the lower valence band composed of Zn 3d, the top valance band composed of Se 4p, the conduction band mainly from the Zn 4s and the outermost electrons of Se. A weak ionic bond covalent bond exists between Zn and Se atoms with net charges of 0.14e and -0.14e.