A first principles study of RbSnCl3 perovskite toward NH3, SO2, and NO gas sensing

Abstract

The sensitivity of a RbSnCl3 perovskite 2D layer toward NH3, SO2, and NO toxic gases has been studied via DFT analysis. The tri-atomic layer of RbSnCl3 possessed a tetragonal symmetry with a band gap of 1.433 eV. The adsorption energies of RbSnCl3 for NH3, SO2 and NO are −0.09, −0.43, and −0.56 eV respectively with a recovery time ranging from 3.4 × 10−8 to 3.5 ms. RbSnCl3 is highly sensitive toward SO2 and NO compared to NH3. The adsorption of SO2 and NO results in a significant structural deformation and a semiconductor-to-metal transition of RbSnCl3 perovskite. A high absorption coefficient (>103 cm−1), excessive optical conductivity (>1014 s−1), and a very low reflectivity (<3%) make RbSnCl3 a potential candidate for numerous optoelectronic applications. A significant shift in optical responses is observed through SO2 and NO adsorption, which can enable identification of the adsorbed gases. The studied characteristics signify that RbSnCl3 can be a potential candidate for SO2 and NO detection.