摘要
采用基于密度泛函理论框架下的第一性原理平面波超软赝势(PWP)方法,结合广义梯度近似(GGA)计算了Si掺杂的InN的电子结构和光学性质,包括能带结构、态密度、介电常数、吸收系数、反射和电子能量损失等.计算表明掺入Si后电子趋于深能级分布,介电函数虚部出现新峰、反射峰的强度有所增强,吸收边和电子能量损失谱有蓝移现象;这些变化与Si掺杂后引起电子密度改变有关.
The electronic structure and optical properties, including band structure, density of state, inductivity, absorption coefficient, reflection and electronic energy loss, of InN doped with Si have been calculated by using density functional theory based on first-principles plane wave ultrasoft psuedopotential method and general gradient approximation. The calculations indicate that the electrons of Si-doped InN tend to shift to lower energy level, and a new peak appears for Si-doped InN in imaginary-part of dielectric function. With increasing Si concentration, the reflection intensity of InN increases, both the absorption and loss spectra show a blue shift. These results can be attributed to the variation of electronic density in Si-dope InN.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2009年第6期781-785,共5页
Journal of Sichuan Normal University（Natural Science）
基金
四川省应用基础研究基金(2006J13-052)资助项目
