Structural, electronic and magnetic properties of Mn-doped and vacancy-doped 2D LiZnP

The electronic and magnetic properties of Mn-doped 2D LiZnP with and without vacancy are investigated within the framework of density functional theory. Our results indicate that the pristine 2D LiZnP still exhibit semiconductor character with a narrower band gap about 1.3 eV due to change of crystal structure. The Mn-doped 2D LiZnP favors spin-polarized ground states. The magnetic coupling results show that the Mn-doped 2D LiZnP exist the ferromagnetic stable state, which is mediated by the stronger interaction between Mn-3d and P-2p state. Both Li and Zn vacancies acting as acceptor defect increase the carrier concentration and thus enhance the magnetism. Among them, Li vacancies system can result in antiferromagnetic coupling among Mn impurities, while Zn vacancies system enhances the ferromagnetic stable state. (C) 2018 Elsevier B.V. All rights reserved.