Density functional prediction of 2D spintronic materials: magnetic doping of semiconducting 1T-GeO 2 monolayer

Abstract The search of new two-dimensional (2D) materials, for practical usage in the emergent field of spintronics, is a very active topic due to the exceptional properties of these systems compared to their corresponding bulk phases. In the present study, we use DFT calculations to investigate the electronic structure and magnetic ordering of 1T-GeO 2 monolayer, doped with transition metal (TM) elements: V, Cr, and Mn; at 25\% doping concentration. The undoped monolayer is predicted to be an ultrawide band gap semiconductor (with 5.34 ~ eV indirect band gap). When the ferromagnetic ordering is considered, the V-doped system is found to be a half-metal; while the Cr- and Mn-doped ones exhibit a semiconducting character. The mechanism responsible for these predicted features is also examined. This suggests that transition metal-doped 1T-GeO 2 could be advantageous for spintronic applications.