First-principles investigation of Cu-doped ZnS with enhanced photocatalytic hydrogen production activity

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.