Mg,Zn掺杂GaN的电子结构与光学性质的计算

Calculations on Electronic Structrue and Optical Property of Mg or Zn Doped GaN

运用超软赝势平面波第一性原理方法对Mg,Zn掺杂GaN的晶格参数、电子结构与光学性质进行了计算,结果得到GaN晶体掺杂Mg,Zn后晶格常数变大,带隙由2.084eV变为2.157,1.934eV;折射率由2.361增大为5.93,5.81,消光系数峰值向低能方向移动;静态反射率增大,反射峰值增大且位置向高能方向移动;吸收峰值由3.97减小为2.76,2.75,位置向低能方向移动;能量损失峰的位置向低能方向移动.

Based on density functional theory,the crystal parameters,energy bands,electronic density of states and optical properties of Mg or Zn doped GaN were calculated by using the ultra-soft pseudopotential plane wave method.The results show that the crystal parameters of Mg or Zn doped GaN become larger than that of ideal GaN crystal,and the band gaps change from 2.084 eV to 2.157 eV or 1.934 eV,respectively.The refractive index increases from 2.361 to 5.93 or 5.81,respectively,and the extinction coefficient peak moves to low energy.The static reflectivity increases,the intensity of reflection peak increases,and the reflection peak moves to high energy.The value of absorption peak decreases from 3.97 to 2.76 or2.75,and the absorption peak moves to low energy;and the energy loss peak moves to low energy.