C 与 Na掺杂 AIN 电子结构与 光学性质的第一性原理研究.

Based on the plane waveultra soft pseudopotential method of density functional theory (DFT), the electronic structures and optical properties of intrinsic AIN, CAIN, Na - AIN and C-Na- AIN were calculated. It is concluded that after doping, lattice distortion occurs in each system compared with intrinsic AIN, and the binding energy of C - Na-AIN system is the smallest and the system is the most stable. Compared with the intrinsic AIN, the band gap width of the doped system decreases to varying degrees, resulting in an increase in the probability of electron transition in the system, especially in the C-Na- AIN system, which requires less energy for electron transition. After doping, the absorption band edge has a red shift, which widens the response range of AIN system to light and enhances the light absorption. Moreover, C-Na- AIN system has the strongest light absorption ability in the visible light region. From the analysis of dielectric function diagram, it can be seen that C-Na-AIN system has the largest dielectric constant, indicating that its charge binding ability is the strongest, the stability of the system is strong, and the polarization ability is the best. [ABSTRACT FROM AUTHOR]