摘要
采用基于密度泛函理论(DFT)框架下广义梯度近似平面波超软赝势法,计算了闪锌矿型CdSe的电子结构和光学性质。计算结果表明闪锌矿型CdSe为直接带隙半导体,禁带宽度为0.52eV。计算并分析了闪锌矿型CdSe的复介电函数、复折射率、反射率、吸收系数、损失函数和光电导率,计算得到其静态介电常数为6.18,折射率为2.49,吸收系数的最大峰值为298362.9cm1,理论计算结果与其他文献结果基本一致,为闪锌矿型CdSe的应用提供了理论参考数据。
Electronic structure and optical properties of zinc blende CdSe have been investigated using the plane waves ultrasofi pseudopotential technique based on.the density functional theory （DFT）. The calculated results show that zinc blende CdSe is direct semiconductor with the band gap of 0.52 eV. The complex dielectric function, complex refractivity index, optical reflectivity, absorption coefficient, energy-loss function and complex conductivity function have been calculated and analyzed, the results show that the static dielectric constant is 6.18, the refractivity index is 2.49 and the biggest peak of absorption is 298 362.9 cm ^-1. The results agree with the previous work and offer a theoretical consulting data for the application of zinc blende CdSe.
出处
《燕山大学学报》
CAS
2010年第1期29-33,共5页
Journal of Yanshan University
基金
航空科学基金资助项目(2008ZF53058)
教育部博士点基金资助项目(200806991032)
