Si掺杂AlN的电子结构和光吸收

基于密度泛函理论第一性原理的平面波超软赝势法,研究了Si掺杂纤锌矿AlN的电子结构和光吸收性质。结果表明:杂质能级位于导带底附近,与Al 3p能级复合形成导带底,使系统发生Mott相变;Si掺杂后在2.02 eV附近出现新的吸收峰,从而改善系统在可见光区的吸收特性。

Electronic Structure and Optical Absorption of Si-doped AlN System

Using the first-principles ultra-soft pseudo-potential approach of the plane wave based upon the density function theory, we studied the electronic structure and optical absorption of the Si-doped wurtzite AlN system. The obtained results showed that the impurity energy levels are located near the bottom of the conduction band of the host AlN, together with the Al 3p levels make the complex conduction band bottom, and a Mott phase transition takes place. With Si doping, a new absorption peak appears at about 2.02 eV, and thus the absorption property in the visible light range can be improved.