First principle investigation of essential physical properties of stable Lead-free double perovskites Cs2AgAuX6 (X = cl, Br) for green energy applications

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-03-16 DOI:10.1016/j.chemphys.2025.112706

Abdul Shakoor , Waqas Raza , Muhammad Jawad , Sikander Azam , Amin Ur Rahman , Salman Ali , Noor Ul Amin

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Abstract

In this research, we have utilized density functional theory (DFT) simulations using the full potential linear augmented plane-wave (FPLAPW) approach to estimate the properties of double perovskites. We utilized the PBE-GGA, to calculate structural properties. To calculate the optical and electronic properties of our understudy compounds, we have used the modified Becke and Johnson (mBJ) potential functional. Our findings reveal that these perovskites exhibit band gaps of 1.24 eV and 0.54 eV for X = Br and Cl, respectively. The optical characteristics have been studied using dielectric constants, absorption, refractive index, and reflectivity, which suggest that these double perovskites could be used in solar cells, with the highest transition values in the visible region of photon energy. Furthermore, our transport property calculations using the Boltzmann transport equation indicate that our understudy compounds are best for thermoelectric applications. This research aims to explore and open new doors to experimental and theoretical scientists in the field of optoelectronic and thermoelectric 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.