Strong Rashba effect in the localized impurity states of halogen-doped monolayer PtSe2

Abstract

The recent epitaxial growth of 1T-phase of PtSe2 monolayer (ML) has opened a possibility for its novel applications, in particular for spintronics device. However, in contrast to 2H-phase of transition-metal dichalcogenides (TMDs), the absence of spin splitting in the PtSe2 ML may limit the functionality for spintronics application. Through fully-relativistic density-functional theory calculations, we show that large spin splitting can be induced in the PtSe2 ML by introducing a substitutional halogen impurity. Depending on the atomic number (Z) of the halogen dopants, we observe an enhancement of the spin splitting in the localized impurity states (LIS), which is due to the increased contribution of the p-d orbitals coupling. More importantly, we identify very large Rashba splitting in the LIS near Fermi level around the Gamma point characterized by hexagonal warping of the Fermi surface. We show that the Rashba splitting can be controlled by adjusting the doping concentration. Therefore, this work paves a possible way to induce the significant Rashba splitting in the two-dimensional TMDs, which is useful for spintronic devices operating at room temperature.

arXiv comment6 Figures, 2 tables

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• Reversible giant out-of-plane Rashba effect in two-dimensional Ga$XY$ ($X$= Se, Te; $Y$= Cl, Br, I) compounds for persistent spin helix
• Tunable Electronic Properties and Large Rashba Splittings Found in Few-Layer Bi${}_2$Se${}_3$/PtSe${}_2$ Van der Waals Heterostructures
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• The Electrical and Spin Properties of Monolayer and Bilayer Janus HfSSe under Vertical Electrical Field
• Full-zone Persistent Spin Textures with Giant Spin Splitting in Two-dimensional Group IV-V Compounds
• Anisotropic Rashba splitting dominated by out-of-plane spin polarization in two-dimensional Janus $X{A}_{2}Y$ ($A$= Si, Sn, Ge; $X,Y$= Sb, Bi) with surface imperfection
• Giant Rashba spin splitting in strained KTaO3 ultrathin films for circular photogalvanic currents
• Reversible canted persistent spin textures with large spin splitting in two-dimensional ferroelectric bilayer WTe${}_2$
• Rashba Effect and Raman Spectra of Tl${}_2$O/PtS${}_2$ Heterostructure