Influence of vacancy defects on 2D BeNmonolayer for NHadsorption: a density functional theory investigation.

Two-dimensional materials have attracted a great deal of interest in developing nanodevices for gas-sensing applications over the years. The 2D BeNmonolayer, a recently synthesized single-layered Dirac semimetal, has the potential to function as a gas sensor. This study analyzes the NHsensing capacity of the pristine and vacancy-induced BeNmonolayers using first-principles density functional theory (DFT) calculations. As per the results, the NHmolecule is physisorbed on the pristine BeNvia weak Van der Waals interaction with a poor adsorption energy of -0.41 eV and negligible charge transfer. Introducing Be vacancy in BeNincreased the NHadsorption energy to -0.83 eV due to the improved charge transfer (0.044 e) from the defective monolayer to the NHmolecule. The structural stability, sufficient recovery time (74 s) at room temperature, and superior work function sensitivity promise the potential application of defective BeNas an NHsensor. This research will be a theoretical groundwork for creating innovative BeN-based NHgas sensors.