Effect of 3d transition metal substitutional dopants and adatoms on mono layer TcS2 ab initio insights

Abstract

Within the spin polarized density functional theory formalism, the properties (structural, magnetic, electronic and optical) of transition metal (TM) substitutional doping as well as adsorption on monolayer TcS2 has been investigated. The TMs considered in this study were Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn. TM substitutional doping was found to be energetically favored under S-rich conditions compared to Tc-rich conditions. This suggests that it might be possible for substitutional doping to be realized experimentally. The calculated adsorption energies were negative in the case of Sc, Ti, V, Cr, Mn, Ni and Cu adsorption indicating the likelihood of adsorbing these TMs on mono layer TcS2. Both TM substitutional doping and adsorption were found to; induce a net magnetization, induce states within the band gap of the host and also modify the optical absorption spectra of TcS2. Magnetic ground states arising from transition metal doping and adsorption make these systems ideal candidates for magnetic and spintronic applications. Optical anisotropy was observed in the case of electric field parallel E‖z and perpendicular EꞱz to the z-axis