Tailoring the properties of ZrO2 through praseodymium doping: A combined DFT and experimental investigation

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering: B Pub Date : 2025-04-30 DOI:10.1016/j.mseb.2025.118374

Maria Khalil , Aneeqa Bashir , Farman Ullah , Shahid M. Ramay , Murtaza Saleem

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Abstract

Zirconium dioxide is known for its outstanding mechanical, thermal, and optical properties, making it suitable for various applications. The main objective of this work was to investigate the effects of Pr doping on various properties of ZrO₂, combining simulation and experimental methods. The simulations were carried out using density functional theory calculations, while thin films were fabricated through a chemically derived method for experimental analysis. The combination of these two methods allows for a comprehensive understanding that link theoretical predictions with experimental findings. The electronic properties revealed a reduction in the band gap upon doping which improves energy absorption. The thermoelectric properties showed enhanced performance, highlighting its potential for energy conversion applications. X-ray diffraction analysis confirmed the tetragonal phase. Optical investigations demonstrated notable changes in the absorption and refractive index with Pr doping. These findings provided a comprehensive understanding and highlighting its potential for advanced optoelectronic and thermoelectric applications.

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通过镨掺杂调整ZrO2的性能：DFT和实验相结合的研究

二氧化锆以其杰出的机械、热学和光学性能而闻名，使其适用于各种应用。本工作的主要目的是通过模拟和实验相结合的方法研究Pr掺杂对ZrO2各种性能的影响。模拟采用密度泛函理论计算，薄膜制备采用化学推导方法进行实验分析。这两种方法的结合可以使理论预测与实验结果之间的联系得到全面的理解。电子性质表明掺杂后带隙减小，提高了能量吸收。热电性质表现出增强的性能，突出了其在能量转换应用中的潜力。x射线衍射分析证实为四方相。光学研究表明，掺入Pr后，材料的吸收和折射率发生了显著变化。这些发现提供了全面的理解，并突出了其在先进光电和热电应用方面的潜力。

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来源期刊

Materials Science and Engineering: B 工程技术-材料科学：综合

CiteScore

5.60

自引率

2.80%

发文量

481

审稿时长

3.5 months

期刊介绍： The journal provides an international medium for the publication of theoretical and experimental studies and reviews related to the electronic, electrochemical, ionic, magnetic, optical, and biosensing properties of solid state materials in bulk, thin film and particulate forms. Papers dealing with synthesis, processing, characterization, structure, physical properties and computational aspects of nano-crystalline, crystalline, amorphous and glassy forms of ceramics, semiconductors, layered insertion compounds, low-dimensional compounds and systems, fast-ion conductors, polymers and dielectrics are viewed as suitable for publication. Articles focused on nano-structured aspects of these advanced solid-state materials will also be considered suitable.