Investigating the Effects of Silver and Copper on the Electronic and Optical Properties of Hafnium Dioxide Using First-Principle

二氧化铪的物理性质对于理解功能性材料的使用至关重要。基于第一性原理研究了二氧化铪的结构、电子和光学特性。进一步研究了Ag和Cu对HfO2电子和光学性质的影响。结果表明：二氧化铪的晶格参数与实验结果符合得很好。二氧化铪是具有3.78 eV的直接带隙绝缘体，Ag和Cu掺杂可显著促进价带与导带间的电子跃迁行为。由于Hf-4d态的作用，二氧化铪展现出强烈的紫外响应特性。通过能量损失函数分析发现，Ag和Cu合金元素的引入能够有效优化二氧化铪的光学存储特性。The physical properties of hafnium dioxide are critical to understanding the use of functional materials. The structural, electronic and optical properties of hafnium dioxide are investigated based on first principles. The effects of Ag and Cu on the electronic and optical properties of HfO2 were further investigated. The results show that the lattice parameters of hafnium dioxide are in good agreement with the experimental results. Hafnium dioxide is a direct bandgap insulator with 3.78 eV, and Ag and Cu doping significantly promote the electron-leaping behavior between valence and conduction bands. Hafnium dioxide exhibits strong ultraviolet response properties due to the Hf-4d state. The introduction of Ag and Cu alloying elements is found to effectively optimize the optical storage properties of hafnium dioxide by energy loss function analysis.