Gas sensing properties of two dimensional tin oxides: A DFT study

Abstract

This study delves into the surface science of 2D SnO, SnO2, and Sn2O3 materials, exploring their potential applications in sensing technologies. Our research focuses on the surface engineering of these materials, including gas sensing capabilities, interactions with potential substrates, thermal expansion, and optical and anodic properties. Our adsorption calculations demonstrate the promising gas sensing abilities of SnO2 and Sn2O3, particularly in detecting ammonia (NH3) and nitrogen dioxide (NO2), respectively, which could be crucial in environmental monitoring and sensing technologies. Additionally, the adsorption of DNA molecules suggests the potential for DNA identification using physisorption methods. The study also investigates the suitability of lithium niobate (LiNbO3) as a substrate for the growth of Sn2O3, highlighting its potential for surface engineering applications. The optical properties of the three monolayers reveal a commonality in exhibiting a primary absorption peak in the ultraviolet range, which could be beneficial for gas sensing applications. This research contributes to the understanding of surface science of 2D materials, with implications for the development of advanced sensing technologies.