Spin Polarization Properties of Pentagonal PdSe(2) Induced by 3D Transition-Metal Doping: First-Principles Calculations

The electronic structure and spin polarization properties of pentagonal structure PdSe(2) doped with transition metal atoms are studied through first- principles calculations. The theoretical investigations show that the band gap of the PdSe(2) monolayer decreases after introducing Cr, Mn, Fe and Co dopants. The projected densities of states show that p-d orbital couplings between the transition metal atoms and PdSe(2) generate new spin nondegenerate states near the Fermi level which make the system spin polarized. The calculated magnetic moments, spin density distributions and charge transfer of the systems suggest that the spin polarization in Cr-doped PdSe(2) will be the biggest. Our work shows that the properties of PdSe(2) can be modified by doping transition metal atoms, which provides opportunity for the applications of PdSe(2) in electronics and spintronics.