27. 11. 2025 11:00

Athanasios Koliogiorgos, Ph.D. » Ab-initio Investigation of electronic, magnetic and optical properties, band alignment and proximity effect in CrSBr-MoS2 van der Waals heterostructures

Department of Condensed Matter Physics, Charles University

Location: Location: Lecture room F2, MFF UK (first floor, Ke Karlovu 5, Praha 2)

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 CrSBr-MoS2 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. The electronic structure analysis indicates that the heterostructure undergoes charge redistribution and bandgap renormalization, while the density of states reveals a weakly coupled system, retaining the characteristics of the separate parts. The calculation of the absorption coefficient via the independent particle approximation reveals two distinct peaks corresponding to the CrSBr and MoS2 layers, in agreement with the experimental photoluminescence spectrum. Band splitting due to proximity to MoS2 is also observed. Calculation of work function and band alignment show that the material behaves as a Type-II heterostructure.

Seminar on Condensed Matter Theory

Group of Theoretical Physics organizes a regular seminar on theory of condensed matter physics.

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Ke Karlovu 5, 121 16 Praha 2.

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