Abstract In this study was synthesized cerium oxide (CeO2) doped with praseodymium (Pr) using a microwave-assisted hydrothermal method. The positions of the vacancies with respect to Ce3+/Ce4+ and the vacancy-like defects surrounded by the electronic density of Pr atoms were determined through photoluminescence (PL) measurements, positron annihilation lifetime spectroscopy, and density functional theory (DFT). Distinct PL responses were observed for Pr-doped CeO2 indicating that oxygen vacancies contribute to the formation of deep energy levels in the forbidden region, thus facilitating charge transfer. The interplay between the experimental measurements and computational simulations at the microscopic level based on DFT revealed the charge rearrangement in oxygen-deficient CeO2:Pr systems. These results indicate that oxygen vacancies and electrons at the 4f states contribute to electrical conduction, thereby demonstrating that Pr-doped CeO2 acts as an n-type semiconductor.

中文翻译：

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Pr掺杂氧化铈中的电荷转移：实验和理论研究

摘要 本研究采用微波辅助水热法合成了掺杂镨 (Pr) 的氧化铈 (CeO2)。通过光致发光 (PL) 测量、正电子湮没寿命光谱和密度泛函理论 (DFT) 确定空位相对于 Ce3+/Ce4+ 的位置以及被 Pr 原子的电子密度包围的空位状缺陷。对于 Pr 掺杂的 CeO2 观察到不同的 PL 响应，表明氧空位有助于在禁区形成深能级，从而促进电荷转移。基于 DFT 的微观水平的实验测量和计算模拟之间的相互作用揭示了缺氧 CeO2:Pr 系统中的电荷重排。