Enhanced Sensitivity of CO on Two-Dimensional, Strained, and Defective GaSe.

The toxic gas carbon monoxide (CO) is fatal to human beings and it is hard to detect because of its colorless and odorless properties. Fortunately, the high surface-to-volume ratio of the gas makes two-dimensional (2D) materials good candidates for gas sensing. This article investigates CO sensing efficiency with a two-dimensional monolayer of gallium selenide (GaSe) via the vacancy defect and strain effect. According to the computational results, defective GaSe structures with a Se vacancy have a better performance in CO sensing than pristine ones. Moreover, the adsorption energy gradually increases with the scale of tensile strain in defective structures. The largest adsorption energy reached −1.5 eV and the largest charger transfer was about −0.77 e. Additionally, the CO gas molecule was deeply dragged into the GaSe surface. We conclude that the vacancy defect and strain effect transfer GaSe to a relatively unstable state and, therefore, enhance CO sensitivity. The adsorption rate can be controlled by adjusting the strain scale. This significant discovery makes the monolayer form of GaSe a promising candidate in CO sensing. Furthermore, it reveals the possibility of the application of CO adsorption, transportation, and releasement.