Substitutional 4d transition metal doping in atomically thin lead

Abstract

To study the potential of plumbene as a dilute magnetic semiconductor, we computationally investigate the structural, electronic, and magnetic properties of 4d transition metal (TM) doped plumbene using density functional theory (DFT). These calculations show that Zr, Nb, Mo, Tc-doped plumbene systems are magnetic while no magnetic solution was found for Y, Ru, Rh, and Pd-doped cases. We also calculate the magnetic couplings between two TM impurities in the system with an impurity concentration of less than 2%. Strong exchange couplings and large magnetic anisotropic energies, indicate the potential for spintronics applications.