CAJ | 학술논문

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.
기우밀도범함이론제일성원리적평면파초연안세법,연구료Si참잡섬자광AlN적전자결구화광흡수성질.결과표명:잡질능급위우도대저부근,여Al 3p능급복합형성도대저,사계통발생Mott상변;Si참잡후재2.02 eV부근출현신적흡수봉,종이개선계통재가견광구적흡수특성.
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.