Transition metal oxide shows some exceptional optical and electronic properties explore in recent investigations. In this context, the current study presents first principal and experimental investigations of pure and Zr doped CeO₂ thin films. The simulations were performed using density functional theory based Wien2k-code with PBE-GGA approximation. The uniform and well-distributed granular thin films were grown for experimental investigations. The simulations and experimental results show a good resemblance in outcomes. The density of states predicts the p-d hybridization between Ce and O atoms while band structure reduce with Zr incorporation in CeO₂ structure. Crystallographic analysis reveals the presence of crystalline cubic phase with space-group 225-F-m3m in thin films. Experimentally observed bandgap follows the reducing trend with Zr incorporation as predicted by simulations data and found as 2.38 eV for pure CeO₂ and 1.51 eV for 6.25% Zr doping content. Optical parameters were recorded as a function of photon energy which strongly influenced by Zr concentration. The sharp increase in optical absorption and real part of dielectric constant in Zr containing composition makes these materials more efficient and favorable for photovoltaic and optoelectronic applications.

在最近的研究中，过渡金属氧化物显示出一些特殊的光学和电子特性。在这种情况下，当前的研究提出了纯和 Zr 掺杂的 CeO ₂薄膜的第一个主要和实验研究。使用基于 Wien2k 代码的密度泛函理论和 PBE-GGA 近似进行模拟。生长均匀且分布良好的颗粒状薄膜用于实验研究。模拟和实验结果表明结果非常相似。状态密度预测了 Ce 和 O 原子之间的 pd 杂化，而带结构随着 Zr 掺入到 CeO ₂结构中而减少。晶体学分析表明存在空间群为 225-F-m3m的立方晶相在薄膜中。实验观察到的带隙随着 Zr 的掺入而减少，正如模拟数据所预测的那样，纯 CeO ₂为 2.38 eV， Zr 掺杂含量为 6.25% 时为 1.51 eV。光学参数被记录为受 Zr 浓度强烈影响的光子能量的函数。含 Zr 组合物中光吸收和介电常数实部的急剧增加使这些材料更有效，更有利于光伏和光电应用。