Study on Electronic and Optical Properties of Al-Doped ZnS from Density Function Theory
2013 ◽
Vol 734-737
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pp. 2405-2410
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Keyword(s):
Using ab-initio ultrasoft 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.
2013 ◽
Vol 207
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pp. 140-146
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2022 ◽
Vol 137
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pp. 106220