Predictive Analysis of Gas Sensing Properties in a Novel 2-D Gallium Oxide Phase

Abstract

Gas sensors based on 2-D materials have gained significant research attention due to their numerous advantageous properties, including a high surface-to-volume ratio, exceptional electrical conductivity, tunable electronic properties, mechanical flexibility, and potential for functionalization to enhance sensitivity and selectivity. In this article, we use first-principles calculations to conduct a predictive study on the gas sensing properties of a recently proposed novel 2-D phase of gallium oxide monolayer, with a unit cell formula of Ga2O2. Our findings illustrate that the monolayer exhibits remarkable sensitivity and selectivity for detecting NH3 molecules. In addition, although NO demonstrates comparatively lower adsorption energy on the monolayer, it reveals exceptionally favorable attributes for sensitivity, making the monolayer suitable for detecting NO molecules at lower temperatures. The low adsorption energy of the monolayer toward ambient molecules makes it suitable for deployment in ambient environments. The monolayer also shows potential for enhanced NH3 sensitivity through application of appropriate strain. Thus, the Ga2O2 monolayer emerges as a promising candidate for the fabrication of commercial 2-D gas sensors.