In this work, hybrid density functional
theory has been used to
investigate the structural and optoelectronic properties of wurtzite
ZnSe1–x
Te
x
solid solutions. The calculated bandgap values are 2.82, 2.60,
2.48, 2.38, and 2.15 eV for the ZnSe, ZnSe0.75Te0.25, ZnSe0.50Te0.50, ZnSe0.25Te0.75, and ZnTe, respectively, which are in agreement with the
experimental results. The valence band maximum of ZnSe1–x
Te
x
solid solutions is
mainly comprised of Se-4p, Te-5p, Zn-3p, and Zn-3d states. Moreover,
a red shift (toward longer wavelength) is observed in the absorption
edges of the ZnSe1–x
Te
x
solid solutions, which enables them to effectively
utilize visible light for the photocatalytic applications. The Te
doping into ZnSe can increase the n-type conductivity of the obtained
solid solutions. Effective mass of photogenerated charge carriers
at all Te concentrations is less than 1.5m
0, implying the high mobility of charge carriers in the ZnSe1–x
Te
x
solid solutions.
The charge separation can be improved at the 25% and 50% doping of
Te. Moreover, the positions of valence and conduction band edges of
ZnSe1–x
Te
x
ternary alloys straddle the potentials of both CO2 reduction and water oxidation, implying that these solid solutions
are promising for the photocatalytic reduction of CO2 and
oxidation of water. In addition, the water and CO2 molecules
are strongly adsorbed on the surface of solid solutions.