Sulfur Dioxide and Nitrogen Dioxide Gas Sensor Based on Arsenene: A First-Principle Study

Properties of sulfur dioxide (SO2) and nitrogen dioxide (NO2) adsorbed on different types of arsenenes (pristine, boron-, and nitrogen-doped arsenene) are studied with the first-principle approach, which is based on the density functional theory. Adsorption energy, adsorption distance, Hirshfeld charge, and I-V characteristic are calculated. The results demonstrate that NO2 and SO2 exhibit a chemisorption character on boron-dopedarsenene (B-arsenene) while a physisorption character on pristine and nitrogen-doped arsenene (P-and N-arsenene) with moderate adsorption energy. Moreover, analysis of density of state shows a positive change of electronic property when the two gasmolecules are adsorbed on pristine/doped arsenenes. According to the I-V characteristic curves, N-arsenene can be treated as an excellent sensing material for SO2 gas sensor. Meanwhile, P-arsenene has a potential application in the NO2 gas sensor.