Abstract 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 corroborate the available previous experimental and theoretical reports. The Zn doped host material, made Cu2O to act as an n-type 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.

中文翻译：

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用于催化应用的锌掺杂氧化亚铜的电子和光学行为的第一性原理探针

摘要 为了研究 Zn 掺杂对不同 Zn 浓度（x=3.125%、12.5% 和 25%）下主体 Cu2O 材料的电子和光学行为的影响，我们进行了第一性原理计算。建立了纯块状材料 Cu2O 的计算电子态密度，这证实了先前可用的实验和理论报告。Zn 掺杂的主体材料使 Cu2O 充当 n 型半导体，尽管施主能级形成在下导带附近。键合特性表明当氧化亚铜掺杂Zn时，Cu原子上的轨道有序性消失。检查了有趣的光学方面，如介电函数、吸收系数、折射率、光导率、反射率和电子能量损失函数。