Comprehensive DFT study of CsXI3 (X=Pb, Sn) Perovskites: structural, electronic, optical, and thermoelectric properties

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2025-07-14 DOI:10.1016/j.jpcs.2025.113023

A. Bouabça , A. Amar , H. Rozale , Y. Chrafih , A. Chahed

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Abstract

Ab-initio calculations were used to systematically investigate the structural, elastic, electronic, thermoelectric, and optical properties of CsPbI₃ (CPI) and CsSnI₃ (CSI). The optimized structural parameters align well with existing literature. Among several perovskite phases. Our calculations revealed that the orthorhombic structure is the most stable, as confirmed by tolerance factor analysis and total energy–volume relationships. The TB-mBJ-calculated bandgap for CSI falls within the optimal range for solar energy conversion and shows good agreement with prior studies. Elastic constant calculations reveal that CSI is mechanically stable in all considered phases, whereas CPI shows elastic instability in the orthorhombic Y-phase. Thermoelectric analysis indicates high power factors and low thermal conductivity for both compounds, suggesting good efficiency in heat-to-electricity conversion. Optical studies demonstrate strong and broad absorption in the visible range, supporting the suitability of CPI and CSI for photovoltaic applications. These findings provide critical insights into the multifunctional potential of CsPbI₃ and CsSnI₃ in next-generation solar and thermoelectric devices.

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CsXI3 （X=Pb, Sn）钙钛矿的结构、电子、光学和热电性质的综合DFT研究

采用Ab-initio计算系统地研究了CsPbI3 （CPI）和CsSnI3 （CSI）的结构、弹性、电子、热电和光学性质。优化后的结构参数与已有文献吻合较好。在几种钙钛矿相中。我们的计算表明，正交结构是最稳定的，并证实了容差因子分析和总能量-体积关系。tb - mbj计算的CSI带隙落在太阳能转换的最佳范围内，与前人的研究结果吻合较好。弹性常数计算表明，CSI在所有考虑的相中都是机械稳定的，而CPI在正交y相中表现出弹性不稳定性。热电分析表明，这两种化合物的功率因数高，导热系数低，表明热电转换效率高。光学研究表明，在可见光范围内，CPI和CSI具有强大而广泛的吸收，这支持了CPI和CSI在光伏应用中的适用性。这些发现为CsPbI3和CsSnI3在下一代太阳能和热电器件中的多功能潜力提供了重要见解。

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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来源期刊

Journal of Physics and Chemistry of Solids 工程技术-化学综合

CiteScore

7.80

自引率

2.50%

发文量

605

审稿时长

40 days

期刊介绍： The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.