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 (H2, HF, N2, CO, O2, and NO) on the 2D‐SnP3 monolayer is investigated by utilizing first‐principle calculations for seeking the applications of sensing and detecting gases. H2 molecule displays weak adsorption effects on the SnP3 monolayer, while N2, CO, HF, and O2 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.