Regensburg 2025 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 60: Focus Session: Physics of the van der Waals Magnetic Semiconductor CrSBr II (joint session HL/MA)
HL 60.5: Talk
Friday, March 21, 2025, 11:45–12:00, H17
Ab initio studies on the electronic and optical properties of magnetic CrSBr — •Marie-Christin Heißenbüttel1, Pierre-Maurice Piel2, Julian Klein3, Thorsten Deilmann1, Ursula Wurstbauer2, and Michael Rohlfing1 — 1Institute of Solid State Theory, University of Münster, Germany — 2Physical Institute, University of Münster, Germany — 3Department of Materials Science and Engineering, MIT, Massachusetts, USA
CrSBr recently emerged as a van der Waals layered
material exhibiting intriguing electronic and
optical properties arising from
the intricate interplay between crystal
structure and layered magnetic order.
A thorough understanding of these effects
is essential to assess its potential
for applications in spintronic
and quantum devices.
Due to the large crystal anisotropy, the monolayer, multilayer, and bulk crystal CrSBr show a
quasi-one-dimensional behaviour of effective
masses and exciton wavefunctions [1].
The interlayer antiferromagnetic (AFM)
coupling suppresses layer to layer interactions
in the magnetic ordered low
temperature phase, resulting in strong
quantum confinement of
electrons and excitons within
the individual layers [2].
Using ab-initio GW/Bethe-Salpeter
equation calculations, we
analyze electronic and excitonic properties
on the same footing
and elucidate how the AFM
van der Waals stacking, symmetry properties
and the large crystal
anisotropy govern the electronic and
optical properties of this
material.
[1] https://doi.org/10.1021/acsnano.2c07316
[2] https://doi.org/10.48550/arXiv.2403.20174
Keywords: CrSBr; 2D magnets; optical properties; interlayer coupling; charge transfer excitons