用密度泛函理论平面赝势方法,利用Materials Studio中的Castep软件包,对GaN及Zn对GaN的Ga位掺杂和N位掺杂进行了模拟计算,并对本征GaN和Zn掺杂GaN的能带结构和态密度、差分电荷密度分布及光学性质进行了分析.计算结果表明,Zn原子替换N原子能改善GaN晶体的电学性能,在光学方面,Zn掺杂GaN的动态介电函数表现出光学各向异性.%The simulated calculations of intrinsic GaN and GaN with Zn-doped were carried out by Castep software package in Materials Studio(MS) 5.5 which is a quantum mechanics program ab initio calculation based on density functional theory(DFT).Meanwhile,the band structure,density of states,electron density difference and optical properties were analyzed.The results revealed that Zn substituting for N improved electric properties of GaN crystals,and the dynamic dielectric functions of GaN crystals with Zn doped showed optical anisotropy in optical aspects.
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