Magnetic properties of transition elements adsorbed B2S2 monolayers

The purpose of this work is to investigate how different transition elements can affect the magnetic properties of B₂S₂ monolayers. The present work will help to reveal the microscopic mechanisms of the interaction of transition elements with B₂S₂ monolayers. The electronic properties and magnetic properties of materials with different transition element atoms (Co, Cr, Fe, Mn, Ti, V, Cu, Ni and Zn) adsorbed on a monolayer of B₂S₂ substrate have been calculated based on the first nature principle. We found that different atoms adsorbed produce different magnetic moments, the total magnetic moment ranges from 0 to 4.00 μB, among which Cr-B₂S₂ produces the largest magnetic moment of 4.00 μB. The energy band gaps of the different adsorption systems are also different, with the minimum reaching 0.0039 eV and the maximum 1.90 eV. Valence electron orbital hybridization occurs between the transition element atoms and the atoms on the neighboring substrates. After calculation, we found that the Tm atoms are charge donors and the monolayer B₂S₂ is charge acceptors, and the charge transfer generally occurs between the Tm atoms and their neighboring S atoms, and the overall Tm-B₂S₂ system is n-type doped. The results are calculated to show that all atoms except Zn atoms are stably adsorbed in monolayer B₂S₂, and our study can demonstrate that the system of transition element atoms (Tm) adsorbed in monolayer B₂S₂ has potential applications in spintronics and magnetic memory.