The electronic, optical and mechanical properties of AlCu:XO alloys (X=Hf, Zr) are investigated for the first time through the Density Functional Theory (DFT). The aim of this work is to evaluate the impact of aluminum-copper alloys on the physical response of high-k materials for both electronic and photocatalysis devices applications. It will be shown that 25% of Al is the appropriate composition leading to improved electrical and optical properties. Whereas by increasing the AlCu content (25%), the band gap energy decreases to reach 2.96 and 2.37 eV for HfO and ZrO respectively. A shift of the optical absorption to the visible light region is also observed making these configurations adequate for photocatalytic devices applications. The presence of AlCu alloy in these oxides shows that it is possible to reduce or suppress the defect states according to the electronic structure and enhance the mechanical stability of the AlCu:XO alloys.

中文翻译：

---

基于密度泛函理论 (DFT) 的 AlCu:XO2 (X=Hf, Zr) 合金的物理性能和机械稳定性：光催化和电子器件应用的预测和分析

首次通过密度泛函理论 (DFT) 研究了 AlCu:XO 合金 (X=Hf, Zr) 的电子、光学和机械性能。这项工作的目的是评估铝铜合金对电子和光催化设备应用的高 k 材料物理响应的影响。结果表明，25% 的 Al 是适当的成分，可以改善电学和光学性能。而通过增加 AlCu 含量 (25%)，HfO 和 ZrO 的带隙能分别降低至 2.96 和 2.37 eV。还观察到光学吸收向可见光区域的转变，使得这些配置足以适合光催化装置应用。这些氧化物中 AlCu 合金的存在表明，可以根据电子结构减少或抑制缺陷态，并增强 AlCu:XO 合金的机械稳定性。