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

Gas sensors based on two-dimensional (2D) 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 paper, we employ first-principles calculations to conduct a predictive study on the gas-sensing properties of a recently proposed novel 2D phase of Gallium Oxide monolayer, with a unit cell formula of Ga 2 O 2 [L. Shao et al., Physical Chemistry Chemical Physics, 23(1), 666-673, 2021]. Our findings illustrate that the monolayer exhibits remarkable sensitivity and selectivity for detecting NH 3 molecules. Additionally, 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 towards ambient molecules makes it suitable for deployment in ambient environments. The monolayer also shows potential for enhanced NH 3 sensitivity through application of appropriate strain. Thus, the Ga 2 O 2 monolayer emerges as a promising candidate for the fabrication of commercial 2D gas sensors.