Ni掺杂CdS电子结构和光学性质的第一性原理计算

First-principles Study on Electronic Structure and Optical Properties of Ni-doped CdS

采用基于密度泛函理论框架下的第一性原理计算方法,对纤锌矿结构CdS和CdS∶Ni几何结构、能带结构、电子态密度和光学性质进行了系统的研究。计算结果表明,Ni原子掺入CdS后晶格常量均减小,晶格发生局部畸变;Ni的掺杂在费米面附近引入杂质能级,极大地提高了CdS系统的导电性。光学性质的计算结果显示,掺杂导致在可见光区域出现了强度微弱的新吸收峰。所有结果表明,Ni掺杂CdS体系是极具潜力的透明导电材料。

Geometric structure,band structure, electronic density and optical properties of the Ni-doped and intrinsic CdS were studied by using the first-principles calculation method. Results show that Ni-doped CdS can be fabricated in experiments. The lattice constants decreased, resulted from a local lattice distortion. The impurity level is introduced in the vicinity of the Fermi level when Ni doping CdS. Ni dopant can enhance the conductivity significantly. The optical properties of the results show that Ni dopant leads to a new absorption peak in the visible region. All the results show that the Ni-doped CdS is a very promising transparent semiconductor.