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
出版年:2013
卷:734-737
页码:2405-2410
DOI:10.4028/www.scientific.net/AMR.734-737.2405
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.
收录类别:CPCI-S;EI;SCOPUS
资源类型:会议论文;期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84884738715&doi=10.4028%2fwww.scientific.net%2fAMR.734-737.2405&partnerID=40&md5=17fa51659c12a3f4fda2815e8369a49b
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