First principles probes of electronic and optical behaviours of zinc doped cuprous oxide for catalysis applications

In order to examine the Zn doping impact on the electronic and optical behaviours of the host Cu2O material at various concentrations (x = 3.125%, 12.5%, and 25%) of Zn, we have performed first principles calculations. The computed electronic density of states of the pure bulk material Cu2O is established which corroborates the available previous experimental and theoretical reports. The Zn doped host material, made Cu2O to act as an ntype semiconductor, although the donor levels are formed nearby the lower conduction band. The bonding character showed that the orbital ordering disappeared on Cu atoms when cuprous oxide is doped with Zn. The interesting optical aspects, like the dielectric function, absorption coefficient, refractive index, optical conductivity, reflectivity, and electron energy loss function, are examined. We anticipate that this theoretical work will serve for further experimental realizations to engineer the electronic and optical behaviors of Cu2O doped with Zn for photocatalysis, sensors, and electronic device applications.