Opto-electronic and thermoelectric properties of double perovskites Li₂CuGaX₆ (X = Cl, Br, I) for energy conversion applications: DFT calculations

Stable and ecologically friendly double perovskites (DPs) emerge as an optimal selection aimed at a wide spectrum of applications encompassing optoelectronics and thermoelectric implementations. The present research uses density functional theory (DFT) probes into the intricate physical properties of DPs Li₂CuGaX₆ (X = Cl, Br, I), thereby shedding light on its potential advantages for thermal and optoelectronics applications. The tolerance factor and Born stability criteria are carefully computed to ascertain the cubic phase structural stability. The computed values of the direct bandgaps for Li₂CuGaCl₆ and Li₂CuGaBr₆ guarantee optimal absorption across the visible and IR spectra. Among all DPs, Li₂CuGaCl₆ is best for photovoltaic devices. The electrical and thermal conductivities and the Seebeck coefficient, which are fundamental metrics for characterizing transport characteristics, have been scrutinized. Li₂CuGaBr₆ and Li₂CuGaCl₆ compounds exhibit noteworthy ZT indices of 0.70 and 0.68, respectively, underscoring their utmost significance in thermoelectric devices.Please confirm the inserted country name is correct for affiliation 5.Yes, CorrectPlease confirm if the author name is presented accurately and in the correct sequence (given name, middle name/initial, family name). Author 1 Given name [M.] Given name [Musa] Last name [Saad H.-E.]. Also, kindly confirm the details in the metadata are correct.Yes, correct