Effects of Fe doping on the magnetic and absorption spectrum of graphene-like ZnO monolayer from first-principles calculations

The stability, electronic structure, magnetic properties, and absorption spectrum of Fe doped ZnO monolayer have been investigated by first-principles calculation. The results show that Fe doped ZnO monolayer systems are stability. The band gap of ZnO monolayer is narrowed by Fe atom doping, and with the increase of Fe doping concentration, the band gap becomes more narrow(2.900 eV) in Zn14Fe2O16 monolayer, which may be due to the formation of the local built-in magnetic field by Fe atom doped in ZnO monolayer systems. Both of Zn15Fe1O16 and Zn14Fe2O16 monolayer systems are magnetic. The Curie temperature value has been estimated to be 916 K in figuration I of Zn14Fe2O16 monolayer systems. Moreover, the absorption spectrum has a red-shift in the wave-length range of 320-800 nm by Fe doping. These calculation results are helpful for the design of photoelectric and spintronic devices.