Electronic Structure and Sensing Performance of NO2 on 2D PdSe2 Doped with B, N, Al, and P Atoms: A First-Principles Study

Using density functional theory, we explored the electronic and adsorption properties of pristine state and B-, N-, Al-, P-doped PdSe2 monolayers for NO2 sensing. It has been obtained that the adsorption energy of doped systems for NO2 is enhanced compared to the pristine PdSe2 monolayer. Among them, the Al- and P-doped PdSe2 monolayers are chemisorbed for NO2. The formation of covalent bonds is not conducive to desorption, and the recovery time is significantly large. In contrast, the B- and N-doped systems are physisorbed with NO2, and the recovery time of N-doped is shorter than that of the B-doped system. Therefore, the N-doped PdSe2 monolayer is an effective means to improve PdSe2 monolayer adsorption and sensing ability for NO2.