Exploration of Sn-based janus materials for emerging renewable energy applications

Abstract

We investigated the electronic structure, optical, and thermoelectric characteristics of the Janus SnXY (X≠Y= O, S, Se) compounds. We observed from our calculations that all the configurations exhibits dynamical stability due to lower formation energies. Interestingly, we estimate direct band gaps of 1.91 eV for SnO₂, 2.44 eV for SnSeO, and 1.86 eV for SnSO, highlighting their potential for optoelectronic uses due to reduced energy loss. Furthermore, SnS₂, SnSe₂, and SnSeS display indirect band gaps of 2.26 eV, 1.20 eV, and 1.66 eV, respectively. The prominent absorption peaks confirm the direct transition of electrons from the valence band to the conduction band. Thermoelectric application performance is critically dependent on the figure of merit (ZT). Our predicted results show that the Sn-based janus materials enhances the ZT value, for instance the ZT of SnSeO (1.24) at higher temperature.