First Principles Calculations of Electronic Structure and Optical Properties of Cu-Doped SnS2
2013 ◽
Vol 373-375
◽
pp. 1965-1969
Keyword(s):
The electronic structure and optical properties of Cu-doped SnS2with Sn-substituted content of 0, 12.5 and 37.5 at.% were successfully calculated by the first principles plane-wave pseudopotentials based on the density functional theory. It is found that the intermediate belts appear near the Fermi level and the energy band gap becomes narrower after the doping of the Cu atoms. The absorption peaks show a remarkable redshift and the absorption region broadens relatively after introducing acceptor impurity level. When Sn atoms of 37.5 at% were substituted by Cu, the optical absorption coefficient is significantly improved in the frequency range below 5.58 eV and over 8.13 eV.
2011 ◽
Vol 216
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pp. 341-344
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2014 ◽
Vol 13
(08)
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pp. 1450070
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2013 ◽
Vol 760-762
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pp. 425-428