Regensburg 2022 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 25: Poster 1

HL 25.11: Poster

Wednesday, September 7, 2022, 18:00–20:00, P2

Rashba Splitting Modulated by Tuned Intrinsic Dipole Moment in MoSSe/WSSe Heterostructures — •hamid mehdipour and peter kratzer — Faculty of Physics, University of Duisburg-Essen, Lotharstrasse 1, 47057 Duisburg, Germany

First-principles calculations in the framework of the density-functional theory are performed to study the van der Waals heterostructures of two Janus transition metal dichalcogenide (TMDC) monolayers, MoSSe and WSSe. Sixteen possible heterostructures of the two monolayers and their associated stackings (AA, AB) are studied. Thermal stability and electric and optical properties of all possible heterostructure configurations are investigated and compared. Owing to the lack of structural mirror symmetry in this class of TMDCs, a non-zero electric dipole moment exists for each Janus monolayer. The intrinsic dipole moments of the monolayers could build up an inter-monolayer coupling, which varies in magnitude across the possible heterostructure configuration spectrum. The total electric moment modulated by stacking could impact the overall stability of the heterostructures and their electronic and linear optical responses. Most intriguing for this class of material is the Rashba splitting of band structures for each Janus monolayer, which strongly depends on the intrinsic electric field associated with the non-zero electric moment due to the lack of mirror symmetry. By combining the DFT calculation and charge analysis, we quantify the Rashba effect for each heterostructure of MoSSe/WSSe and bring into the spotlight the role the stacking plays in modulating this effect.