纤锌矿GaN光电性质的第一性原理研究

利用平面渡赝势密度泛函的方法,结合广义梯度近似,对纤锌矿GaN的光电性质进行了研究.对纤锌矿GaN的能带结构、态密度分布、复介电函数和吸收光谱进行了计算.文中分析了纤锌矿结构GaN晶体可能的跃迁及其对应的吸收光谱.结果显示GaN晶体的光学性质与晶体的电子结构直接相关.计算结果为进一步理解和改进纤锌矿GaN的光电性质提供理论基础.

First-principle Study of the Electronic and Optical Properties of the Wurtzite Structure Gan

The electronic and optical properties of hexagonal wurtzite GaN are studied and the band structures,DOS,complex dielectric function and absorption spectra are calculated by the ab initio plane-wave ultrasoft pseudopotential density-function theory(DFT)and the generalized gradient approximation(GGA).The possible electronic transition of the wurtzite GaN crystal and the corresponding absorption spectra are studied.Results show that the electronic properties of hexagonal wurtzite GaN are directly related to th...