# Dielectric function and electronic structure of nondegenerate rocksalt ScN: Spectroscopic ellipsometry and                    <math>                      <mrow>                        <mi>GW</mi>                      </mrow>                    </math>                    calculations

https://mdr.nims.go.jp/datasets/c7dc1ac7-4723-41a2-a35f-ab2b0cd0e6b3

## File

- [ScN_UVSE_BSE_article_vRev1.pdf](https://mdr.nims.go.jp/filesets/9b155c83-af92-4abd-a4df-d91fab44ad89/download) ([Detail](https://mdr.nims.go.jp/filesets/9b155c83-af92-4abd-a4df-d91fab44ad89.md))

## Id

c7dc1ac7-4723-41a2-a35f-ab2b0cd0e6b3

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-05-16T06:29:14.603654Z

## Updated at

2026-05-18T00:12:47.487715Z

## Published at

2026-05-18T01:23:36.276239Z

## Doi

https://doi.org/10.48505/nims.6299

## First published url

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

## Date published

2026-02-19

## Recorded date published

2026-2

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: 'Dielectric function and electronic structure of nondegenerate rocksalt ScN:
    Spectroscopic ellipsometry and                    <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML">                      <mml:mrow>                        <mml:mi
    mathvariant="italic">GW</mml:mi>                      </mml:mrow>                    </mml:math>                    calculations'
  title_type: original
  lang: en

## Description

- description: In this work, we determine the dielectric function of ScN in a spectral
    range from 0.9 to 6.4 eV 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 ± 0.02 eV) by taking into
    account many-body effects, while higher energy critical-point transition energies
    of Γ-point transitions are averaged over all samples, yielding E = (3.853 ± 0.006)
    eV and E = (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 ε∞ = 8.38 ± 0.04 from experiment, where
    the computed dielectric function reveals almost the same value (ε∞ = 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.
  description_type: abstract
  lang: und

## Creator

- name: Jona Grümbel
  role: author
- name: Rüdiger Goldhahn
  role: author
- name: Martin Feneberg
  role: author
- name: Yuichi Oshima
  role: author
  orcid: https://orcid.org/0000-0001-8293-4891
  organization: National Institute for Materials Science
- name: Hazem Abu-Farsakh
  role: author
- name: Abdallah Qteish
  role: author

## Contact agent



## Publisher

organization: American Physical Society (APS)

## Managing organization



## Keyword

- subject: ScN
  schema: not_defined
- subject: dielectric
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/
  date_licensed: 2026-02-19

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Physical Review Materials
  issn: '24759953'
  volume: '10'
  issue: '2'
  article_number: '024607'

## Conference



## Related item



## Funding

- identifier: '462722619'
  funder_name: Deutsche Forschungsgemeinschaft

## Instrument



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## Specimen



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## Fileset

- id: 9b155c83-af92-4abd-a4df-d91fab44ad89
  filename: ScN_UVSE_BSE_article_vRev1.pdf
  content_type: application/pdf
  size: 1955269
  md5: b43ea77005036a129cd16c3367bdc854

## Thumbnail

fileset_id: 9b155c83-af92-4abd-a4df-d91fab44ad89
filename: ScN_UVSE_BSE_article_vRev1.pdf