Comprehensive analysis of structural, electronic, optical, and thermoelectric properties of X2PtCl6 (X = K, Cs, Rb): A first-principles DFT study

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-03-25 DOI:10.1016/j.chemphys.2025.112717

Fahim Ahmed , Mushtaq Ali , Farhan Yousaf , Najam Ul Hassan , Yasir Altaf

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引用次数: 0

Abstract

Comprehensive analysis of X₂PtCl₆ (X = K, Cs, Rb) is presented through a first principle approach. We have explored the structural, electronic, thermoelectric and optical properties of these compounds. All the compounds exhibit direct band gaps at Γ symmetry point. The bandgap values of 1.52 eV, 1.49 eV and 1.39 eV were observed for Rb₂PtCl₆, Cs₂PtCl₆, and K₂PtCl₆, compositions respectively. Highest ZT values of 0.31 was observed around 900 K. This enhancement in TE properties corresponds to the optimal band gap and large negative Seebeck coefficient values obtained through systematic replacement of Rb with K. Dielectric constant graphs show the majority of the peaks were observed in the visible and Ultraviolet regions. Other promising optical properties were observed which include high absorption coefficient and optical conductivity and low reflectivity (about 1–15 %). Overall, this study shows the potential of these compounds for applications like solar cells and waste heat conversion devices.

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.