Defect-induced large spin-orbit splitting in the monolayer of PtSe${}_2$

Abstract

The effect of spin-orbit coupling (SOC) on the electronic properties of monolayer (ML) PtSe${}_2$ is dictated by the presence of the crystal inversion symmetry to exhibit spin polarized band without characteristic of spin splitting. Through fully-relativistic density-functional theory calculations, we show that large spin-orbit splitting can be induced by introducing point defects. We calculate stability of native point defects such as a Se vacancy (V${}_{\text{Se}}$), a Se interstitial (Se${}_i$), a Pt vacancy (V${}_{\text{Pt}}$), and a Pt interstitial (Pt${}_i$), and find that both the V${}_{\text{Se}}$ and Se${}_i$ have the lowest formation energy. We also find that in contrast to the Se${}_i$ case exhibiting spin degeneracy in the defect states, the large spin-orbit splitting up to 152 meV is observed in the defect states of the V${}_{\text{Se}}$. Our analyses of orbital contributions to the defect states show that the large spin splitting is originated from the strong hybridization between Pt-$d_{x{}^2+y{}^2}+d_{xy}$ and Se-$p_x+p_y$ orbitals. Our study clarifies that the defects play an important role in the spin splitting properties of the PtSe${}_2$ ML, which is important for designing future spintronic devices.

arXiv comment7 pages, 4 figures, submitted to PRB

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