Point defects in two-dimensional BeO monolayer: a first-principles study on electronic and magnetic properties.

Very recently, the 2D form of BeO monolayer has been successfully fabricated [Hui Zhang et al., ACS Nano, 2021, 15, 2497]. Motivated by these exciting experimental results on 2D layered BeO structures, the effect of atom adsorption, substitutional doping and vacancy defects on the electronic and magnetic properties of a hexagonal BeO monolayer have been systematically investigated employing density functional theory-based first-principles calculations. We found out that BeO monolayer is a semiconductor with an indirect band gap of 5.9 eV. Next, a plethora of atoms (27 in total) were adsorbed on the surface of BeO monolayer to tailor its electronic properties. The bond length, work function, difference in charge and magnetic moment were also calculated for all modifications covering the vacancy defects and substitutional doping. The band gap is also supplied for these changes, showing how these adjustments can provide amazing opportunities in granting a variety of options in band gap engineering and in transforming the BeO monolayer from a semiconductor to a dilute magnetic semiconductor or half-metal in view of different applications. The formation energy of the defects was also computed as an important indicator for the stability of the defected structures, when created in a real experiment. We have theoretically demonstrated several possible approaches to modify the properties of BeO monolayer in a powerful and controllable manner. Thus, we expect to inspire many experimental studies focused on two dimensional BeO growth and property tuning, and exploration for applications in advanced nanoelectronics.