First-principles study on electronic structures and optical properties of C and Na doped AlN
Based on the plane waveultra soft pseudopotential method of density functional theory(DFT),the e-lectronic structures and optical properties of intrinsic AlN,C-AlN,Na-AlN and C-Na-AlN were calculat-ed.It is concluded that after doping,lattice distortion occurs in each system compared with intrinsic AlN,and the binding energy of C-Na-AlN system is the smallest and the system is the most stable.Compared with the intrinsic AlN,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-AlN system,which requires less energy for electron transition.After doping,the absorption band edge has a red shift,which widens the response range of AlN system to light and enhances the light absorption.Moreover,C-Na-AlN 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-AlN system has the largest dielectric constant,indicating that its charge binding ability is the stron-gest,the stability of the system is strong,and the polarization ability is the best.
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