Investigation of promising stable halide double perovskites K2LiXI6 (X = Al, Ga) for solar cells and thermoelectric device applications: DFT and SCAPS-1D simulation approach

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-09-23 DOI:10.1016/j.cplett.2025.142433

Ahmad Ayyaz , Muhammad Kaleem , Abul Shakoor , Hanof Dawas Alkhaldi , Amna Nasir , Ali Akremi , Hind Albalawi , Q. Mahmood

引用次数: 0

Abstract

The current article investigates the optoelectronic, transport, and photovoltaic response of novel HDPs K₂LiXI₆ (X = Al, Ga). The AIMD simulation and formation energy confirm thermal stability. These DPs have band gaps of 1.73 eV and 0.85 eV. The K₂LiAlI₆ exhibits superior absorption in the visible region. Thermoelectric performance has been shown by ZT values of 0.745 and 0.737. Lastly, the SCAP-1D simulation was used to evaluate the photovoltaic features of a suitable absorber, K₂LiAlI₆ has an efficiency of 22.05 %. Therefore, K₂LiAlI₆ possesses suitable properties to serve as an effective absorber layer option in perovskite solar cells.

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用于太阳能电池和热电器件的稳定卤化物双钙钛矿K2LiXI6 （X = Al, Ga）的研究：DFT和SCAPS-1D模拟方法

本文研究了新型HDPs K2LiXI6 （X = Al, Ga）的光电、输运和光电响应。AIMD模拟和地层能量验证了热稳定性。这些DPs的带隙分别为1.73 eV和0.85 eV。K2LiAlI6在可见光区表现出较好的吸收特性。ZT值为0.745和0.737表明了热电性能。最后，利用SCAP-1D模拟对K2LiAlI6吸收体的光电特性进行了评价，其效率为22.05%。因此，K2LiAlI6具有合适的性能，可以作为钙钛矿太阳能电池的有效吸收层。

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

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.