2D-GeP3 as an exemplary prospect for NO sensing: unveiling highly sensitive and selective at room temperature

Abstract

Abstract Novel two-dimensional (2D) materials have garnered significant attention for constructing ultra-sensitive gas sensors. This study explores the potential of a novel 2D-GeP3 monolayer for sensing CO, CO2, NO, NO2, O2, and N2 gases using first-principle calculations. The results reveal that the GeP3 monolayer exhibits low sensitivity to CO2 and N2 gases due to low adsorption energies and minimal charge transfer. Conversely, it demonstrates appropriate adsorption properties for NO and CO, as well as strong chemisorption for NO2 and O2 molecules. Through an analysis of adsorption behavior, electronic and optical, and sensing characteristics, the GeP3 monolayer shows high sensing capability for NO, NO2, and O2 gases. Notably, it demonstrates appropriate selectivity and sensitivity for NO gas due to adsorption energy of −0.742 eV, charge transfer of −0.376 e, and significant changes in electronic properties upon interaction. Furthermore, the GeP3 monolayer exhibits a short recovery time of 0.29 s at room temperature. Based on these findings, the GeP3 monolayer holds promise as a reversible NO gas sensor and as an irreversible sensor for NO2 and O2 gas. These results serve as a valuable guide in subsequent experimental applications for using the GeP3 monolayer in gas sensing devices.