Theoretical insights into the two-dimensional gallium oxide monolayer for adsorption and gas sensing of C4F7N decomposition products

Designing prominent gas sensor materials for the detection of environmentally friendly insulating gas C4F7N decomposition products is a reliable strategy for diagnosing the operating state of insulation equipment. The gas sensing performance of the pristine and strained two-dimensional (2D) Ga2O3 towards C4F7N decomposition products has been assessed based on first-principles calculations. Analyses of changes in electronic structures and adsorption configuration indicate that 2D-Ga2O3 is an ideal gas sensor material for C3F6 by virtue of its evident selectivity, high sensitivity, excellent stability, and moderate adsorption strength. A new descriptor w is provided to explain the different gas sensitivity of Ga2O3 towards CxF2x gas with one carbon-carbon double bond. Besides, biaxial strain engineering is an eminent pathway to adjust the adsorption energy and sensitivity of 2D-Ga2O3 towards C3F6 by inducing local structural transformation of the adsorption configuration. These results not only suggest the prospects of pristine and strained 2D-Ga2O3 in gas sensor materials but also offer new insights into the selective detection of C4F7N decomposition products by 2D-Ga2O3.

Automated summary

Designing prominent gas sensor materials for the detection of environmentally friendly insulating gas C4F7N decomposition products is an effective strategy. The gas sensing performance of 2D-Ga2O3 towards C4F7N decomposition products has been evaluated, showing its selectivity, sensitivity, stability, and adsorption strength. Biaxial strain engineering is an important pathway to adjust the adsorption energy and sensitivity of 2D-Ga2O3 towards C3F6.