NdMnO3钙钛矿太阳能电池的强化：理论和数值研究

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society Pub Date : 2025-09-02 DOI:10.1016/j.jics.2025.102087

Abdelkader Bouhenna , Karima Benyahia , Abdelkader Aissat , Hadjer Soufi , Nabil Beloufa

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引用次数: 0

摘要

本研究涉及NdMnO3钙钛矿的结构和光电特性的理论检查。利用Wien2k软件实现的DFT，采用全势线性化增广平面波（FP-LAPW）方法。不同的方法被用于管理潜在的控制交换和相关效应，特别是由Hubbard U （GGA + U）增加的广义梯度估计和由perdu - burke - ernzerhof （PBE-GGA）定义的广义梯度近似。结构特征，包括晶格常数、压缩系数和函数的导数，与其他理论发现很好地吻合。综述了NdMnO3电子性能的特点。在GGA + U中观察到铁磁性半金属基态，因为Mn 3d和Nd 4f态之间存在明显的杂化。该化合物的光学性质使其成为自旋电子学和光电子应用的一个有前途的选择。利用SCAPS-1D软件对钙钛矿材料太阳能电池进行了模拟和优化。详细介绍了太阳能电池的物理特性。

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Enhancement of NdMnO3 Perovskite solar cells: A theoretical and numerical investigation

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Enhancement of NdMnO3 Perovskite solar cells: A theoretical and numerical investigation

This research involved a theoretical examination of the structural and optoelectronic characteristics of NdMnO₃ Perovskite. The method of linearized augmented plane waves with full potential (FP-LAPW) was employed, utilizing DFT as implemented in the Wien2k software. Different methodologies were applied to manage the potential governing exchange and correlation effects, specifically the generalized gradient estimate increased by the Hubbard U (GGA + U) and the generalized gradient approximation as defined by Perdew-Burke-Ernzerhof (PBE-GGA). The structural characteristics, including the lattice constant, compressibility coefficient, and the function's derivative, align well with alternative theoretical findings. The characteristics of the electronic properties of NdMnO₃ were also reviewed. A ferromagnetic semi-metallic ground state in GGA + U was observed because of the significant hybridization between the Mn 3d and Nd 4f states. The compound's optical properties make it a promising choice for spintronics and optoelectronic applications. SCAPS-1D software was used to simulate and optimize a solar cell utilizing perovskite materials. The solar cell's physical attributes were detailed.

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来源期刊

Journal of the Indian Chemical Society 化学-化学综合

CiteScore

3.50

自引率

7.70%

发文量

492

审稿时长

3-8 weeks

期刊介绍： The Journal of the Indian Chemical Society publishes original, fundamental, theorical, experimental research work of highest quality in all areas of chemistry, biochemistry, medicinal chemistry, electrochemistry, agrochemistry, chemical engineering and technology, food chemistry, environmental chemistry, etc.