Journal
CHEMICAL PHYSICS LETTERS
Volume 668, Issue -, Pages 1-6Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2016.12.008
Keywords
Substitutional Cu; Doped ZnS; Visible light response; Effective mass; Photocatalytic hydrogen production
Funding
- NSFC [51320105001, 21573170, 51372190, 51272199, 21433007]
- 973 program [2013CB632402]
- Fundamental Research Funds for the Central Universities [WUT: 2015-III-034]
- Natural Science Foundation of Hubei Province [2015CFA001]
- Innovative Research Funds of SKLWUT [2015-ZD-1]
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The band structure and electronic properties of Cu-doped wurtzite ZnS were investigated by density functional theory calculations. According to the formation energies, the substitutional Cu and S vacancy defects are stable among the examined doping species. Particularly, the hybridization of substitutional Cu 3d and S 3p orbitals narrows the band gap of substitutional Cu-doped ZnS (Cu-Zn-ZnS), while the high effective mass ratio of photogenerated holes and electrons (m(h)*/me*) in the Cu-Zn-ZnS is beneficial for the separation and migration of the photogenerated charge carriers. Lab-synthesized CuZn-ZnS sample exhibited enhanced visible-light absorption and photocatalytic hydrogen production activity compared to pure ZnS. (C) 2016 Elsevier B.V. All rights reserved.
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