Magnetic and Optical Properties of (Cr, Mn, Ti, and V)-Coadsorbed Monolayer MoTeSe

The electronic, magnetic, and optical properties of the transition metal (TM)-adsorbed MoTeSe monolayer, i.e., TM-MoTeSe (TM = Cr, Mn, Ti, and V), have been studied using the first-principles density functional theory calculation approach. We found that different atoms adsorbed produce different magnetic moments, with the total magnetic moment ranging from 0 to 5.839 μB, with Te(Cr)Se(Ti) showing the largest moment of 5.839 μB. Compared to pure MoTeSe, which has no magnetic moment, the magnetic moment of the material increases significantly after adsorption of transition metals. If the types of atoms adsorbed on both sides of Te and Se are the same, then the magnetic moments of the system are small or even absent. Therefore, different kinds of transition atoms can be considered to be adsorbed at different positions in the study of highly magnetic materials. The band gap of pure MoTeSe is 0.6052 eV, but the band gap varies across different adsorption systems, ranging from a minimum of 0.0012 eV to a maximum of 0.4521 eV. Valence electron orbital hybridization occurs between each adsorbed atom and the atoms on the neighboring substrate. After calculations, the results show charge flow from the TM atoms to the neighboring atoms, which indicates that the TM atoms are the charge donors and these TMs-MoTeSe systems are n-type doped. The TM atoms on the Se face are more likely to lose their charge, resulting in the d orbitals of the TM atoms being more susceptible to TDOS, thus affecting the magnetic properties of the material. Optical calculations indicate that nonmagnetic materials exhibit superior absorption coefficient compared to magnetic materials. The Te(Cr)Se(Ti) system has excellent magnetic and optical properties, which can be used in spintronics and optoelectronic devices with better prospects.