Prediction of electronic structure and magnetic properties of monolayer MoTeSe adsorbing transition metal elements

Abstract

The electronic properties and magnetic properties of the materials with different transition metal atoms (Co, Cr, Fe, Mn, Ti, and V) adsorbed on a monolayer MoTeSe substrate were calculated based on first principles. We found that different atoms adsorbed over produce different magnetic moments, and the total magnetic moment ranges from 0.712 to 4.951 μB, in which the Cr(Te)–MoTeSe system produces the largest magnetic moment, and the magnetic moment maximum is 4.951 μB. The energy bandgaps of the different adsorption systems are also different, with a minimum of 0.0009 eV and a maximum of 0.1936 eV. The valence electron orbital hybridization occurs between each adsorbed atom and the atoms on the adjacent substrate. After calculation, except for the Co–MoTeSe system, all other adsorption types are charge transfer from the Tm atoms to the MoTeSe monolayer, indicating that the magnetic system is n-type doped. The Co atoms get the most electrons when adsorbed on the Te side, up to 0.147e. In most cases, the charge transfer caused by the adsorption of Tm atoms on the Se side is greater than that caused by the adsorption on the Te side. Calculations show that all atoms can be stably adsorbed on a monolayer of MoTeSe, and our study is able to demonstrate that the system of transition metal atoms (Tm) adsorbed on a monolayer of MoTeSe has a potential application in spintronics and magnetic memories.