DFT-based insights into Ca, Mg, and Cr-doped BaNpO₃ perovskites for advanced optoelectronic applications

Next Materials Pub Date : 2025-02-22 DOI:10.1016/j.nxmate.2025.100538

Md. Ziaul Islam , Mehedi Hasan , Md. Ferdous Rahman , Md. Meganur Rhaman

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Abstract

Density functional theory and the generalized gradient approximation were employed to investigate the structural and optoelectronic properties of

{Ba}_{0.875} A_{0.125} Np O_{3}

(A = Ba, Ca, Mg, and Cr) perovskites. The calculated lattice parameters of

BaNp O_{3}

agree with previously calculated results and confirm the acceptability of these calculations. Electronic band structures and density of states analysis indicate a half-metallic nature across all variants. Optical property analysis reveals that Mg and Cr doping significantly enhance absorption in the infrared to ultraviolet regions, as well as reflectivity in low-energy ranges, suggesting their suitability for solar energy and electromagnetic shielding applications. These findings provide valuable insights into the potential of

BaNp O_{3}

-based perovskites for advanced optoelectronic and energy-efficient technologies.

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基于dft对Ca， Mg和cr掺杂的BaNpO₃钙钛矿的见解，用于先进的光电应用

采用密度泛函理论和广义梯度近似研究了Ba0.875A0.125NpO3 （A = Ba, Ca, Mg, Cr）钙钛矿的结构和光电性能。计算得到的BaNpO3晶格参数与前人的计算结果一致，证实了计算结果的可接受性。电子能带结构和态密度分析表明，所有变体都具有半金属性质。光学性质分析表明，Mg和Cr掺杂显著增强了红外到紫外区的吸收，以及低能量范围的反射率，表明它们适合太阳能和电磁屏蔽应用。这些发现为banpo3基钙钛矿在先进光电和节能技术方面的潜力提供了有价值的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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