A DFT investigation of lead-free TlSnX3 (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices.

Abstract

In the present study, the Density Functional Theory (DFT) was employed to computationally investigate the potential application of newly developed lead-free perovskites with the formula of TlSnX3 (X = Cl, Br, or I) as absorbers in the perovskite solar cells and as thermoelectric materials. The Quantum Espresso code was implemented to optimize the structural configuration of the perovskites and to compute a range of their properties, including their elasticity, electronic behavior, optical characteristics, and thermoelectric attributes. The findings indicated that these perovskite materials exhibit both chemical and structural stability and that TlSnBr3 and TlSnI3 perovskites possess high dynamic stability. The findings additionally revealed direct (R → R) band gap energy values of 0.87 eV for TlSnCl3, 0.52 eV for TlSnBr3, and 0.28 eV for TlSnI3 using the GGA-PBE functional. Further analysis of their elastic properties suggested that these materials are mechanically stable and displayed overall ductile behaviour. They also demonstrated remarkable optical properties, particularly a high absorption coefficient, ranging from 105 cm-1 to 106 cm-1. Consequently, it is reasonable to infer that these materials exhibit considerable potential for utilization in solar cells. Finally, the evaluation of their thermoelectric properties has revealed the highly promising potential of these materials to be employed in thermoelectric applications.