Speaker
Description
CrSBr-MoS$_2$ heterostructures combine the properties of the antiferromagnetic semiconductor CrSBr and the TMD semiconductor MoS$_2$, yielding a promising platform for spintronic and optoelectronic applications. In connection with experimental work, we present a comprehensive computational investigation of this specific heterostructure. Using density functional theory (DFT) with both PBE and hybrid HSE06 functionals, we explore the structural, electronic, magnetic and optical properties of CrSBr-MoS2 systems, where CrSBr is 3-4 layers thick and MoS$_2$ a monolayer. We observe induced magnetization in the MoS2 layer via proximity effect, strongly dependent on the interlayer distance. The density of states and band structure analysis indicates that the heterostructure has the properties of a small bandgap semiconductor in the ground state, but the density of states analysis indicates a weakly coupled system, retaining the characteristics of the separate parts. The calculation of the absorption coefficient via the independent particle approximation (IPA) reveals distinct peaks corresponding to the CrSBr and MoS$_2$ layers, in qualitative agreement with the experimental photoluminescence spectrum. Our calculations exploit the full potential of the parallelization capabilities of VASP installed in the Karolina HPC cluster (up to ~2500 CPU cores) and show the computational limits of VASP for large systems involving demanding jobs like band structure, hybrid functionals and optical properties.
