The electronic structure and spin polarization properties of pentagonal structure PdSe₂ doped with transition metal atoms are studied through first- principles calculations. The theoretical investigations show that the band gap of the PdSe₂ 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 PdSe₂ 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 PdSe₂ will be the biggest. Our work shows that the properties of PdSe₂ can be modified by doping transition metal atoms, which provides opportunity for the applications of PdSe₂ in electronics and spintronics.
Keywords: PdSe2; first-principles calculations; spin polarization; transition metal doping.