Electronic and magnetic properties of transition-metal-doped monolayer B2S2 within GGA + U framework

Abstract

Considering the significant role of magnetism induction in two-dimensional (2D) semiconductor materials, we systematically investigate the effects of various dopants from the 3d and 4d transition metal (TM) series, including Ti, V, Mn, Fe, Co, Ni, Cu, Zn, Zr, Nb, Mo, Ru, Rh, Pd, Ag and Cd, on the electronic and magnetic properties of monolayer B₂S₂ through first-principles calculations. The calculated formation energies indicate that substitutional doping at the B site with various TM atoms could be achieved under S-rich growth conditions. What matters is that with the exception of systems doped with Cu, Tc, and Ag elements, which exhibit non-magnetic semiconductor properties, all other doped systems demonstrate magnetism. Specifically, the Cr-, Ni- and Pd-doped monolayers are magnetic half-metals, while the rest are magnetic semiconductors. We have also performed calculations of magnetic couplings between two TM atoms with an impurity concentration of 3.12%, revealing the prevalence of weak magnetic coupling in the majority of the magnetic systems examined. Moreover, the monolayers doped with Cr, Zr and Pd atoms exhibit ferromagnetic ground states. These findings strongly support the high potential for inducing magnetism in the B₂S₂ monolayer through B-site doping.