Computational investigation of electronic, thermoelectric, and optical properties in Cs2LiBiX6(X = Br, I) for energy harvesting applications

The remarkable potential of double perovskite materials, characterized by lead-free, non-toxic attributes and robust dynamical stability, positions them as highly promising candidates for both thermoelectric and optoelectronic applications. In light of this, a comprehensive investigation is undertaken through density functional theory to thoroughly explore the optoelectronic and transport characteristics of Cs₂LiBi$X_6$ (X = Br, I) double perovskite materials. To ascertain dynamic stability, phonon dispersion band structures are computed, and the structural stability is evaluated through the tolerance factor. The resulting band structures reveal narrow band gaps of 3.45 eV and 1.79 eV for the Br and Indium-based DPs, respectively. These narrow band gaps hold significant importance for applications such as ultraviolet detectors and other optoelectronic devices that function in the visible and UV-light spectrum. Notably, absorption peaks of maximal intensity emerge at 5.1 eV (76 nm) and 4.0 eV (67 nm) for the Br and Indium-based double perovskites, respectively. Furthermore, a comprehensive analysis of thermoelectric behavior is conducted, encompassing the figure of merit, power factor, Seebeck coefficient, and the ratio of electrical to thermal conductivity across a temperature range of 50–800 K. The exceptionally low lattice vibration values, coupled with a substantial enhancement in the thermoelectric figure of merit (ZT), notably underscore their significance for advanced thermoelectric generator applications.