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 EꞱ_z to the z-axis.

在自旋极化密度泛函理论形式主义中，已经研究了过渡金属（TM）替代掺杂的性质（结构，磁性，电子和光学性质）以及在单层TcS ₂上的吸附。本研究中考虑的TM是Sc，Ti，V，Cr，Mn，Fe，Co，Ni，Cu和Zn。与富含Tc的条件相比，在富含S的条件下大力支持TM替代掺杂。这表明通过实验可以实现替代掺杂。在Sc，Ti，V，Cr，Mn，Ni和Cu吸附的情况下，计算出的吸附能为负，表明这些TM吸附在单层TcS ₂上的可能性。发现TM替代掺杂和吸附都可以；诱导净磁化，诱导基质带隙内的状态，还改变TcS ₂的光吸收光谱。过渡金属掺杂和吸附引起的磁性基态使这些系统成为磁性和自旋电子应用的理想候选者。在电场平行的情况下，观察到光学各向异性Ë ‖ _Ž和垂直ë Ʇ _Ž于z轴。