Strong Rashba effect in the localized impurity states of halogen-doped monolayer PtSe2
Abstract
The recent epitaxial growth of the 1 T phase of the PtSe2 monolayer (ML) has opened the possibility for novel applications, in particular for a spintronics device. However, in contrast to the 2 H 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 orbital coupling. More importantly, we identify very large Rashba splitting in the LIS near the Fermi level around the Γ 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 provides a possible way to induce significant Rashba splitting in the two-dimensional TMDs, which is useful for spintronic devices operating at room temperature.
- Publication:
-
Physical Review B
- Pub Date:
- May 2018
- DOI:
- 10.1103/PhysRevB.97.205138
- arXiv:
- arXiv:1803.03533
- Bibcode:
- 2018PhRvB..97t5138A
- Keywords:
-
- Condensed Matter - Strongly Correlated Electrons
- E-Print:
- 6 Figures, 2 tables