Controlling the electronic and magnetic properties of ZnO monolayer by rare-earth atoms substitutional doping

Abstract

In this article, the structural, electronic, and magnetic properties of rare-earth (RE) atoms substitutional doping in the ZnO monolayer have been studied by DFT + U. The relaxed structures of RE-doped (RE = La, Ce, Pr, Nd, Pm, Sm and Eu) ZnO monolayer present a distortion of the environment while the calculated formation energies reveal that the substitutional doping of considered rare-earth atoms in ZnO monolayer are possible. The results show that the local spin magnetic moments of La-, Ce-, Pr-, Nd-, Pm-, Sm-, and Eu-doped systems are 0, 1.26, 3.06, −4.05, 5.06, 6.06, 7.08 μB, respectively, which are proportional to the number of spin-parallel 4f electrons. The electronic structure calculations reveal that the La-doped system becomes conductor, while other doping systems are still semiconductors. These results suggest that ZnO monolayer with rare-earth substitutional doping systems have potential values in spintronic applications and the development of magnetic nanostructures.