First-principles study on electronic and optical properties of La-doped ZnS

International Journal of Physical Sciences

Hai-Qing Xie¹ 

关键词: La-doped ZnS;    optical properties;    electronic properties;    first-principles calculations.;   

DOI  :  

学科分类：物理（综合）

来源: Academic Journals

【 摘 要 】

Using the first principle plane-wave pseudo potential method, a systematic investigation on electronic and optical properties of ZnS with and without La-doping has been performed. Calculation results show that La-doping narrows the band gap of ZnS systems and La doped ZnS system changes from semiconductor into metal through the Mott transition. Moreover, with La-doping increasing, the decrease of absorption coefficient and redshift of absorption spectra are obtained. Absorption spectra of pure ZnS and La-doped ZnS are in good agreement with the experimental results.

【 授权许可】

CC BY