Structural, mechanical, and optoelectronic properties of potassium-doped mixed halide perovskites Cs0.5K0.5SnX3 (X = Cl, Br, I): a first-principles study

IF 1.6 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

The European Physical Journal B Pub Date : 2025-05-24 DOI:10.1140/epjb/s10051-025-00950-1

Umair Mumtaz, Muhammad Awais, Hina Inam, Ahmed Althobaiti, Alshareef Mohammad

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Abstract

The structural, mechanical, and optoelectronic properties of potassium-doped mixed halide perovskites Cs_0.5K_0.5SnX₃ (X = Cl, Br, I) have been systematically delved into within the density functional theory (DFT) framework. Structural stability was confirmed through the ground state energy \({(E}_{o})\) and Born’s mechanical stability criteria, indicating that all compounds retain a stable cubic phase. Mechanical analysis, including Poisson (\({\varvec{\upsilon}}\)) and Pough’s ratios \((B/G)\) suggests the significant ductility, making them suitable for device fabrication. Electronic structure calculations reveal that the bandgap can be tuned via halide substitution, impacting their potential for optoelectronic applications. Optical properties such as absorption, reflectivity, and optical conductivity demonstrate enhanced light-harvesting capabilities, particularly for Cs_0.5K_0.5SnI₃. These findings highlight the potential of potassium-doped tin-based perovskites as promising candidates for photovoltaics, light-emitting diodes, and optical sensors.

Graphical abstract

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掺钾混合卤化物钙钛矿Cs0.5K0.5SnX3 （X = Cl, Br， I）的结构、力学和光电性质：第一性原理研究

在密度泛函理论（DFT）框架下，系统地研究了掺钾混合卤化物钙钛矿Cs0.5K0.5SnX3 （X = Cl, Br， I）的结构、力学和光电性能。结构稳定性通过基态能量\({(E}_{o})\)和玻恩力学稳定性标准得到证实，表明所有化合物都保持稳定的立方相。力学分析，包括泊松（\({\varvec{\upsilon}}\)）和波夫（Pough）比率\((B/G)\)，表明了显著的延展性，使它们适合于设备制造。电子结构计算表明，带隙可以通过卤化物取代来调节，从而影响其光电子应用的潜力。光学性质，如吸收、反射率和光学导电性，证明了增强的光收集能力，特别是对于Cs0.5K0.5SnI3。这些发现突出了钾掺杂锡基钙钛矿作为光伏、发光二极管和光学传感器的有前途的候选者的潜力。图形摘要

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