纤锌矿结构AlInN电子及光学性质的第一性原理研究

本文通过基于密度泛函理论的第一性原理，研究了纤锌矿结构Al1-xInxN在不同In浓度下的稳固结构，以及电子和光学性质的变化规律。研究表明，AlInN不同In浓度的晶格结构都很稳定，说明AlInN的兼容性很好。晶格常数随In浓度的增大不断增大，而混晶的带隙则不断减小。并且随In浓度的增大，混晶在紫外光区的吸收系数、反射系数及折射率增大，吸收边、吸收峰和反射峰蓝移，且这两个峰的峰值减小。AlInN的吸收、反射和折射率曲线在Eg处出现峰值行为，此Eg处的峰值大小随In浓度的增加而增大。当In浓度达到87.5%时，混晶AlInN在紫外光区的吸收、反射和折射能力均达到最强，表明此时的掺杂效果最好。

First-principle Calculations on the Electronic Structure and Optical Properties of wurtzite AlInN

The stable geometries, electronic and optical properties of AlInN in wurtzite structure are calculated by using density functional theory based on the local density approximation. It is found that the lattice structures of Al1-xInxN are very stable. With the increasing concentration of In, the band gap decreases, and the lattice constant the optical absorption coefficient, reflectivity and refractive index in ultraviolet region increase. In addition, the edge of absorption and the peaks of absorption and reflectance are blue shift and their values decrease due to the increase of concentration of In. The peaks of the absorption, reflectance and refraction curves appear at the band gap Eg and the values increase as the concentration of In increases. When the concentration of In is 87.5%, the absorption, reflectivity and refractive index in ultraviolet of AlInN are best.