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

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 TlSnX (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 TlSnBr and TlSnI perovskites possess high dynamic stability.