Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations

Xiuwen Zhao,Weiwei Yue,Bin Qiu,Xiaobo Yuan,Junfeng Ren,Guichao Hu

doi:10.3390/ma11112339

Abstract

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.

Highlights

The successful stripping of graphene has greatly stimulated people’s interest in the research of two-dimensional (2D) materials, and it has been widely used in the design of electronic devices due to its remarkable physical and chemical properties [1,2,3,4,5]
It can be observed that the lengths of Pd-Se and Se-Se remain unchanged while the lengths of Se-dopants changed, but the changes are very subtle. These results suggest that the 3D TM atom doping has little effect on the bond lengths of PdSe2, it is advisable to embed TM atoms at the dopant sites
By calculating the spin polarization energy and the magnetic moment, one can see that the PdSe2 systems show different spin polarization properties and Cr-doped PdSe2 has the most stable and strongest magnetism, while the Ni doping cannot induce magnetism in PdSe2

Summary

Introduction

The successful stripping of graphene has greatly stimulated people’s interest in the research of two-dimensional (2D) materials, and it has been widely used in the design of electronic devices due to its remarkable physical and chemical properties [1,2,3,4,5]. Two-dimensional hexagonal structure materials are widely used in various aspects, especially in spintronics. Novel 2D PdSe2 composed of a pentagonal structure has been successfully exfoliated by Oyedele, et al, which provides exciting opportunities for the research. The half-metallic ferromagnetism of PdSe2 monolayer with hole-doping under uniaxial stress has been investigated by Zhang, et al [33], which shows that Stoner ferromagnetism can be induced through hole-doping. We studied the magnetic properties of PdSe2 with 3D TM atom dopants (Cr, Mn, Fe, Co and Ni atoms) by means of first-principles calculations

Theoretical Model and Computational Details

Results and Discussions

Conclusions