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HL: Fachverband Halbleiterphysik
HL 44: 2D Materials: Electronic structure, excitations, etc. III (joint session O/HL/TT)
HL 44.4: Vortrag
Donnerstag, 12. März 2026, 15:45–16:00, HSZ/0204
Cr 3d Orbital Hybridization and Electronic Structure in the Layered Magnetic Semiconductor CrPS4 — •Lasse Sternemann1, David Maximilian Janas1, Richard Leven1, Eshan Banerjee2, Jonah Elias Nitschke1, Marco Marino1, Leon Becker3, Ahmet Can Ademoglu1, Frithjof Anders1, Stefan Tappertzhofen3, and Mirko Cinchetti1 — 1TU Dortmund University, Department of Physics, 44227 Dortmund, Germany — 2Department of Materials, Imperial College London, London, SW7 2AZ, United Kingdom — 3TU Dortmund University, Department of Electrical Engineering and Information Technology, 44227 Dortmund, Germany
Despite its promising spintronic and magneto-optical characteristics, the electronic band structure of the van der Waals magnetic semiconductor CrPS4 is still unknown. Here, we report angle-resolved photoemission spectroscopy measurements of its band structure in the para- and antiferromagnetic phase, complemented by DFT+U calculations. Theoretical results reveal dominating Cr 3d and S 3p contributions to the valence band and a ligand-to-metal charge-transfer band gap. Crystal field split Cr 3d orbitals display distinct hybridization regimes with S 3p orbitals: t2g orbitals are only weakly affected by hybridization, while eg states experience a 4 eV anti-bonding/bonding splitting with S-mixing relaxing dipole selection rules, otherwise darkening optical d-d transitions. These findings establish the ground state electronic and orbital structure of CrPS4 and provide essential benchmarks for understanding its optical and magnetic responses.
Keywords: ARPES; DFT+U; CrPS4; 2D magnetism; magnetic semiconductor