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Dielectric function and electronic structure of nondegenerate rocksalt ScN: Spectroscopic ellipsometry and GW calculations

Jona Grümbel*, Rüdiger Goldhahn, and Martin Feneberg

Yuichi Oshima

Hazem Abu-Farsakh

Abdallah Qteish

  • Institut für Physik, Otto-von-Guericke-Universität Magdeburg, Universitätsplatz 2, 39106 Magdeburg, Germany

  • *Contact author: jona.gruembel@ovgu.de
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Phys. Rev. Materials 10, 024607 – Published 19 February, 2026

DOI: https://doi.org/10.1103/3fxb-cd53

Abstract

In this work, we determine the dielectric function of ScN in a spectral range from 0.9 to 6.4eV by spectroscopic ellipsometry from nondegenerate doped, bulk-like samples. Several models are applied to the obtained dielectric functions yielding the main critical-point transition energies. These results are compared with state-of-the-art computations, where the band structure of ScN is calculated using Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals and quasiparticle corrections in the G0W0 approach. Furthermore, the dielectric function of ScN is derived from the computed band structure by solving the Bethe-Salpeter equation to account for electron-hole-pair interactions. We find exceptional agreement between computed and experimentally determined dielectric functions, where discrete excitons are not observed experimentally. We extrapolate an intrinsic direct band gap of (2.182±0.004)eV and an intrinsic indirect band gap of (1.08±0.02eV) by taking into account many-body effects, while higher energy critical-point transition energies of Γ-point transitions are averaged over all samples, yielding EΓ=(3.853±0.006)eV and EΓ′=(5.21±0.02)eV. Critical-point transitions in the computed band structure, although, deviate from the experimental ones due to the omission of electron-hole-interaction, where the deviation increases with increasing energy. The dielectric limit of the electronic system is determined as ɛ∞=8.38±0.04 from experiment, where the computed dielectric function reveals almost the same value (ɛ∞=8.33). Along with other previous publications, we conclude that solving the Bethe-Salpeter equation is indispensable for the computation of the dielectric function of semiconductors even in the absence of discrete excitons.

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Phys. Rev. Materials 10, 024607– Published 19 February, 2026
  • Received 5 December 2025
  • Accepted 23 January 2026
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