2D-SnP3 as Promising Candidate for NO Sensor with High Sensitivity and Selectivity at Room Temperature: A First-Principles Investigation

Ultrasensitive gas sensors have been fabricated depending on novel 2D materials. The adsorption behavior of diatomic molecules (H-2, HF, N-2, CO, O-2, and NO) on the 2D-SnP3 monolayer is investigated by utilizing first-principle calculations for seeking the applications of sensing and detecting gases. H-2 molecule displays weak adsorption effects on the SnP3 monolayer, while N-2, CO, HF, and O-2 show a moderate adsorption effect. NO molecule tends to chemisorb, resulting in a significant change transition for the electrical conductivity of the SnP3 monolayer. The calculation results of adsorption energies, charge transfers, and work function indicate that the SnP3 monolayer can be a promising candidate as a room-temperature NO gas sensing 2D material due to its high selectivity, conspicuous sensitivity, and short recovery time. This study can guide the feasibility of using SnP3 monolayer as a NO gas sensor in further experimental applications.