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.

7 pages, 4 figures, submitted to PRB

References in corpus (4)

• Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping
• Two dimensional semiconductors with possible high room temperature mobility
• Strong spin-orbit splitting on Bi surfaces
• Strain-controlled spin splitting in the conduction band of monolayer WS2

Cited by in corpus (9)

• Excellent HER and OER Catalyzing Performance of Se-vacancies in Defects-engineering PtSe2: From Simulation to Experiment
• Coupled spin-valley, Rashba effect and hidden persistent spin polarization in WSi${}_2$N${}_4$ family
• Full-zone Persistent Spin Textures with Giant Spin Splitting in Two-dimensional Group IV-V Compounds
• Vacancy localization effects on MX2 transition metal dichalcogenides: a systematic ab-initio study
• At the verge of topology: vacancy-driven quantum spin Hall in trivial insulators
• Topological insulating phase arising in transition metal dichalcogenide alloy
• Transport anomalies in the layered compound BaPt4Se6
• Predicting Defect Stability and Annealing Kinetics in Two-Dimensional PtSe${}_2$ Using Steepest Entropy Ascent Quantum Thermodynamics
• Interacting Virtual Topological Phases in Defect-Rich 2D Materials