Cd_1-xZn_xS energy band calculated by the first-principle method

A calculation model was constructed to calculate the band structures of Cd_1-xZn_xS(0≤x≤1) solid solution catalysts. The model with molar fraction gradually varying constructed through substituting atoms in the ideal crystal, and uses the CASTEP software that adopts the plane wave pseudo potential method based on density functional theory. It can be observed from the resulting band structures diagrams that minimum direct band gaps are found at G (0, 0, 0) and Fermi energies are located in the band gaps from the bottoms of conduction bands 0.475 eV, The relationship between Fermi levels and corresponding Zn molar fraction and the relationship between band gaps and corresponding Zn molar fraction are fitted well by linear and quadratic curves, respectively. The calculating relationship between band gaps and corresponding Zn molar fraction is compared with experimental values, so as to understand the intrinsic optical absorption of Cd_1-xZn_xS(0≤x≤1) solid solution catalysts better.