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

TL;DR

This study demonstrates that introducing halogen impurities into monolayer PtSe2 induces significant Rashba spin splitting, controllable by doping concentration, enhancing its potential for room-temperature spintronic applications.

Contribution

It reveals that halogen doping induces large, controllable Rashba splitting in PtSe2 monolayer, a novel way to enhance spintronic functionalities in 2D materials.

Findings

Large Rashba splitting observed near Fermi level.

Spin splitting increases with halogen atomic number.

Doping concentration controls Rashba splitting magnitude.

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.