Dresden 2026 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 39: 2D semiconductors VII – CrSBr and related heterostructures

HL 39.1: Talk

Thursday, March 12, 2026, 09:30–09:45, POT/0081

Ab initio investigation of electronic, magnetic, optical properties and proximity effect in MoS₂/CrSBr van der Waals heterostructures — •Athanasios Koliogiorgos and Karel Carva — Charles University, Prague, Czech Republic

CrSBr-MoS₂ heterostructures combine the properties of the antiferromagnetic semiconductor CrSBr and the TMD semiconductor MoS₂, yielding a promising platform for spintronic and valleytronic applications. In connection with experimental work, using density functional theory with GGA+U and hybrid HSE06 functionals, we explore the structural, electronic, magnetic and optical properties of MoS₂/CrSBr systems, where CrSBr is 1-4 layers thick and MoS₂ a monolayer. We observe induced magnetization in the MoS₂ layer via proximity effect, strongly dependent on the interlayer distance. Other proximity effects include charge transfer, bandgap renormalization and spin splitting in the band structure, while the density of states reveals a weakly hybridized system, retaining the characteristics of the separate parts. Work function and band alignment show that the material behaves as a Type-II heterostructure. The calculation of the absorption coefficient reveals distinct peaks corresponding to the CrSBr and MoS₂ layers, in agreement with the experimental photoluminescence spectrum.

Keywords: vdW heterostructures; DFT; magnetic semiconductors; proximity effect; 2D materials