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

Properties of sulfur dioxide (SO 2 ) and nitrogen dioxide (NO 2 ) 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 NO 2 and SO 2 exhibit a chemisorption character on boron-doped arsenene (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 gas molecules are adsorbed on pristine/doped arsenenes. According to the I-V characteristic curves, N-arsenene can be treated as an excellent sensing material for SO 2 gas sensor. Meanwhile, P-arsenene has a potential application in the NO 2 gas sensor.