采用基于密度泛函理论(DFT)的平面波超软赝势方法,研究硫空位、锌空位以及铁和镉杂质对闪锌矿电子结构的影响,分析空位和杂质对闪锌矿的价键结构、能带、态密度、差分电荷密度等的影响.计算结果表明:镉杂质缺陷导致闪锌矿的晶胞参数变大,而硫空位、锌空位和铁杂质均使闪锌矿的晶胞参数变小;硫空位使闪锌矿的带隙变窄,与硫空位相邻的4个锌原子的电荷明显低于其他锌原子的电荷;锌空位使闪锌矿的带隙变宽,费米能级向低能方向偏移,与锌空位相邻的4个硫原子的电荷明显低于其他硫原子的电荷;铁杂质使闪锌矿的带隙变宽,并在带隙中形成一个由铁的3d轨道贡献的杂质能级,费米能级向高能方向偏移;镉杂质对闪锌矿能带结构和态密度的影响较小,在闪锌矿价带-7.5 eV处形成一个由镉的4d轨道贡献的能级,Cd-S键布居数下降,共价性减弱.
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