标题：Study on Electronic and Optical Properties of Al-doped ZnS from Density Function Theory
作者：Wu, Ailing; Guan, Li; Gu, Tingkun; Feng, Peiyuan
作者机构：[Wu, Ailing; Guan, Li; Feng, Peiyuan] Shandong Univ, Sch Space Sci & Phys, Weihai 264209, Peoples R China.; [Gu, Tingkun] Shandong Univ, Sch Elect E 更多
会议名称：2nd International Conference on Energy and Environmental Protection (ICEEP 2013)
会议日期：APR 19-21, 2013
来源：RESOURCES AND SUSTAINABLE DEVELOPMENT, PTS 1-4
关键词：Al-doped ZnS; optical properties; electronic properties; density; functional theory
摘要：Using ab-initio uftrasoft pseudopotential plane wave approximation method based on density functional theory (DFT), a systematic investigation on electronic and optical properties of ZnS with and without Al-doping has been performed. Calculation results show that Al-doping narrows the band gap of ZnS systems and Al-doped ZnS system changes from semiconductor into metal through the Mott transition. Moreover, with Al-doping increasing, the increase of absorption coefficient and redshift of absorption spectra are obtained. Absorption spectra of pure ZnS and Al-doped ZnS are in good agreement with the experimental results.