Electronic, magnetic and optical properties of B, C, N and F doped MgO monolayer

•Electronic calculations of MgO monolayer show that this structure is a semiconductor with an indirect band gap about 3.8 eV at gamma point.•Magnetic calculations of MgO monolayer exhibit that this structure has a non-magnetic behavior in spin polarization system and if O atom is substituted by nonmagnetic dopant atoms such as (B, C, N and F), different behaviors are achieved as follows: magnetic half-metal features for B and C-doped, antiferromagnetic semiconductor for the N-doped and nonmagnetic metal for the F-doped MgO monolayer. The total magnetic moments of MgO monolayers doped by B, C and N are 3, 2, and 1 µB, respectively.•Optical calculations of MgO and F-doped MgO monolayer show that both structures are transparent at energies as high as more than 30eV and there is no more reflectance. MgO as one of the alkaline earth oxides has various applications in industry. In this work, we aim to investigate the electronic, optical and magnetic properties of MgO monolayers. Furthermore, monolayer structures with substituted B, N, C and F atoms instead of O atom are studied. These results indicate that MgO layer has possessed potential application in optoelectronic and spintronic nano-devices.