Tuning of Optical, Thermodynamic, and Thermoelectric Properties of Cs2CuBiX6 (X = Cl, Br, I) halide Perovskites for Solar Cells and Energy harvesting Applications

Abstract The double perovskites are outstanding materials for solar cells and transport applications to clean harvest energy. Therefore, the Cs 2 CuBiX 6 (X = Cl, Br, I) are discussed comprehensively for energy harvesting by modified Becke and Johnson (mBJ) potential. The studied DPs fit the structural, mechanical, and dynamic stability scale by tolerance factor, Born–Huang criteria, and phonon dispersion band structures. The band gaps (1.20, 1.0, 0.70) eV for (Cl, Br, I) based DPs ensure the Cs 2 CuBiCl 6 has an absorption band in the visible region while Cs 2 CuBiBr 6 and Cs 2 CuBiI 6 has an absorption band in the infrared region. Heavy elements’ spin–orbit coupling effect (Cs, Bi) reduces the band gap to 0.08 eV. Thermoelectric behavior regarding the merit scale against dopant carriers and temperature has been elaborated. The ultralow lattice thermal conductivity, large Debye temperature, hardness, and melting temperature increase their implication for thermoelectric and other thermodynamic applications. The variation in band gap makes them important for diverse optoelectric and thermoelectric applications. The Cs 2 CuBiCl 6 with a band gap of 1.20 eV is suitable for solar cells, while Cs 2 CuBiBr 6 and Cs 2 CuBiI 6 with band gaps of 1.0 eV and 0.70 eV are significant for thermoelectric generators.