Abstract
Abstract
Double perovskite optoelectronic devices are gaining popularity due to their advantageous features, such as an efficient and easy-to-manage crystalline structure. In this study, we looked into the optoelectronic, mechanical, and thermoelectric attributes of Cs2MScCl6 (with M being Na or K) using density functional theory. The obtained results show that both compounds can exist stably in cubic double perovskite structure, space group
Fm
3
¯
m
. The electronic band structures of Cs2NaScCl6 and Cs2KScCl6 demonstrate a direct semiconducting band gap of 3.829 eV and 3.996 eV, respectively. As the pressure rises up to 200 GPa, Cs2KScCl6 reveals extraordinary tunability along with an indirect band gap of 2.000 eV. Moreover, optical analysis—comprising dielectric constant calculations, absorption coefficient measurements, refractive indices checks, reflectivity assessments, energy loss estimations, and electrical conductivity appraisals—shows promising results too. Specifically, the absorption coefficient and conductivity predominantly fall within the ultraviolet range under normal atmospheric pressure. The thermoelectric characteristics suggest a noteworthy Seebeck coefficient, low thermal conductance and good figure of merit implying it could be used in the domain of sustainable energy.
Funder
Jashore University of Science and Technology
Reference56 articles.
1. Designing new halide double perovskite materials Rb2AgGaX6 (X: Br, Cl) with direct band gaps and high power conversion efficiency;Kibbou;J. Solid State Chem.,2023
2. Structural, mechanical and dynamical stabilities of K2NaMCl6 (M: Cr, Fe) halide perovskites along with electronic and thermal properties;Abdullah;J. Magn. Magn.,2023
3. Investigation of electronic, optical and thermoelectric features of X2ScAgCl6 (X = K, Na) double perovskites for renewable energy applications;Aldaghfag;J. Solid State Chem.,2022
4. Exploring the structural, mechanical, electronic, and optical properties of double perovskites of Cs2AgInX6 (X = Cl, Br, I) by first-principles calculations;Anbarasan;J. Solid State Chem.,2022
5. Electronic and optical properties of the lead free halide double perovskites Cs2AgBiX6 (X = F, Cl, Br and I) for the photovoltaic and optoelectronic applications;Amraoui;Inorg. Chem. Commun.,2022