Electronic and magnetic properties of 3 d transition-metal adsorbed monolayer MoSi2P4
摘要
The successful synthesis of MA2Z4 (M = Mo, W, Nb; A = Si, Ge; Z = P, As) material has recently attracted the interest of researchers. However, they are usually non-magnetic in nature. Based on this, we investigated the geometrical structures, electronic properties and magnetic properties of pure MoSi2P4 monolayers and MoSi2P4 monolayers adsorbed 3d transition metal elements by first principles. Our results show that pure MoSi2P4 is non-magnetic with a bandgap of 0.60 eV. After adsorbing the transition metal, the electronic structure of all the systems is changed, showing semiconducting or semi-metallic properties. Among these systems, Co, Cr, Fe, Mn, Ti, and V adsorption systems produced magnetic moments ranging from 1.09 μB to 4.38 μB, and all the remaining systems were calculated to be n-type doped except for the Co adsorption system, which was p-type doped. We have also calculated the magnetic anisotropy properties of all systems. Among them, the Co system exhibits the largest absolute value of 3.02 meV/f.u., which shows perpendicular magnetic anisotropy. Our calculations indicate the potential value of monolayer MoSi2P4 in the application of spintronic devices.
Computational methodThis work uses the Vienna ab initio simulation package (VASP) software package based on density-functional theory (DFT) for structural optimization, static calculations, electronic structure and magnetic properties. The data were processed using the VASPKIT software package.