多功能K2RbInX6 (X = Cl, Br)卤化物钙钛矿光电子和热电应用的理论探索

IF 3.9 Q3 PHYSICS, CONDENSED MATTER
Fozia Aslam , Ammad Ul Islam , Salamat Ullah Khan Niazi , Afaf Khadr Alqorashi , Gamil A.A.M. Al-Hazmi , Mahvish Shaheen , Sanam Saleem , Syed Muhammad Kazim Abbas Naqvi
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引用次数: 0

摘要

无铅卤化物双钙钛矿(hdp)已成为有毒铅基材料的有前途的能源转换技术替代品。然而,将其固有的光电和热电(TE)特性与结构稳定性相关联仍然是一个挑战。在这项工作中,使用第一性原理计算系统地检查了K2RbInX6 (X = Cl, Br)钙钛矿的结构,弹性,电子,光学和TE行为。结果证实了三次对称性和热力学稳定性,具有良好的容差系数和负的地层能值。重要的是,直接带隙(Eg)性质(Cl为3.49 eV, Br为2.51 eV)以及强紫外可见吸收和低反射率支持了它们在光子器件中的适用性。弹性模量显示适度的各向异性和延性力学行为,而输运模拟显示高塞贝克系数(S)和低导热系数,导致150 K时显著的ZT值为0.77。这些特征表明有效的声子抑制和改进的载流子输运。对K2RbInX6结构性质关系的深入研究为合理设计具有增强光电和TE器件性能的多功能钙钛矿材料提供了战略框架。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Theoretical exploration of multi-functional K2RbInX6 (X = Cl, Br) halide perovskites for optoelectronic and thermoelectric applications
Lead-free halide double perovskites (HDPs) have emerged as promising alternatives to toxic lead-based materials for energy conversion technologies. However, correlating their intrinsic optoelectronic and thermoelectric (TE) properties with structural stability remains a challenge. In this work, the structural, elastic, electronic, optical, and TE behavior of K2RbInX6 (X = Cl, Br) perovskites is systematically examined using first-principles calculations. The results confirm cubic symmetry and thermodynamic stability, with favorable tolerance factors and negative formation energy values. Importantly, the direct bandgap (Eg) nature (3.49 eV for Cl and 2.51 eV for Br) combined with strong UV–visible absorption and low reflectivity supports their applicability in photonic devices. The elastic moduli indicate moderate anisotropy and ductile mechanical behavior, while transport simulations reveal high Seebeck coefficients (S) and low thermal conductivities, contributing to significant ZT values of ∼0.77 at 150 K. These features suggest efficient phonon suppression and improved carrier transport. The insights into structure property relationships in K2RbInX6 provide a strategic framework for the rational design of multifunctional perovskite materials with enhanced performance in both optoelectronic and TE devices.
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来源期刊
Computational Condensed Matter
Computational Condensed Matter PHYSICS, CONDENSED MATTER-
CiteScore
3.70
自引率
9.50%
发文量
134
审稿时长
39 days
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