---
_id: '33587'
abstract:
- lang: eng
  text: "<jats:title>Abstract</jats:title>\r\n               <jats:p>We performed
    a virtual materials screening to identify promising topological materials for
    photocatalytic water splitting under visible light irradiation. Topological compounds
    were screened based on band gap, band edge energy, and thermodynamics stability
    criteria. In addition, topological types for our final candidates were computed
    based on electronic structures calculated usingthe hybrid density functional theory
    including exact Hartree–Fock exchange. Our final list contains materials which
    have band gaps between 1.0 and 2.7 eV in addition to band edge energies suitable
    for water oxidation and reduction. However, the topological types of these compounds
    calculated with the hybrid functional differ from those reported previously. To
    that end, we discuss the importance of computational methods for the calculation
    of atomic and electronic structures in materials screening processes.</jats:p>"
article_number: '015001'
author:
- first_name: Ahmad
  full_name: Ranjbar, Ahmad
  last_name: Ranjbar
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  last_name: Mirhosseini
- first_name: Thomas D
  full_name: Kühne, Thomas D
  last_name: Kühne
citation:
  ama: 'Ranjbar A, Mirhosseini H, Kühne TD. On topological materials as photocatalysts
    for water splitting by visible light. <i>Journal of Physics: Materials</i>. 2021;5(1).
    doi:<a href="https://doi.org/10.1088/2515-7639/ac363d">10.1088/2515-7639/ac363d</a>'
  apa: 'Ranjbar, A., Mirhosseini, H., &#38; Kühne, T. D. (2021). On topological materials
    as photocatalysts for water splitting by visible light. <i>Journal of Physics:
    Materials</i>, <i>5</i>(1), Article 015001. <a href="https://doi.org/10.1088/2515-7639/ac363d">https://doi.org/10.1088/2515-7639/ac363d</a>'
  bibtex: '@article{Ranjbar_Mirhosseini_Kühne_2021, title={On topological materials
    as photocatalysts for water splitting by visible light}, volume={5}, DOI={<a href="https://doi.org/10.1088/2515-7639/ac363d">10.1088/2515-7639/ac363d</a>},
    number={1015001}, journal={Journal of Physics: Materials}, publisher={IOP Publishing},
    author={Ranjbar, Ahmad and Mirhosseini, Hossein and Kühne, Thomas D}, year={2021}
    }'
  chicago: 'Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas D Kühne. “On Topological
    Materials as Photocatalysts for Water Splitting by Visible Light.” <i>Journal
    of Physics: Materials</i> 5, no. 1 (2021). <a href="https://doi.org/10.1088/2515-7639/ac363d">https://doi.org/10.1088/2515-7639/ac363d</a>.'
  ieee: 'A. Ranjbar, H. Mirhosseini, and T. D. Kühne, “On topological materials as
    photocatalysts for water splitting by visible light,” <i>Journal of Physics: Materials</i>,
    vol. 5, no. 1, Art. no. 015001, 2021, doi: <a href="https://doi.org/10.1088/2515-7639/ac363d">10.1088/2515-7639/ac363d</a>.'
  mla: 'Ranjbar, Ahmad, et al. “On Topological Materials as Photocatalysts for Water
    Splitting by Visible Light.” <i>Journal of Physics: Materials</i>, vol. 5, no.
    1, 015001, IOP Publishing, 2021, doi:<a href="https://doi.org/10.1088/2515-7639/ac363d">10.1088/2515-7639/ac363d</a>.'
  short: 'A. Ranjbar, H. Mirhosseini, T.D. Kühne, Journal of Physics: Materials 5
    (2021).'
date_created: 2022-10-09T15:25:09Z
date_updated: 2022-10-09T15:25:19Z
department:
- _id: '613'
doi: 10.1088/2515-7639/ac363d
intvolume: '         5'
issue: '1'
keyword:
- Condensed Matter Physics
- General Materials Science
- Atomic and Molecular Physics
- and Optics
language:
- iso: eng
publication: 'Journal of Physics: Materials'
publication_identifier:
  issn:
  - 2515-7639
publication_status: published
publisher: IOP Publishing
status: public
title: On topological materials as photocatalysts for water splitting by visible light
type: journal_article
user_id: '71051'
volume: 5
year: '2021'
...
---
_id: '33659'
abstract:
- lang: eng
  text: "<jats:title>Abstract</jats:title>\r\n               <jats:p>We performed
    a virtual materials screening to identify promising topological materials for
    photocatalytic water splitting under visible light irradiation. Topological compounds
    were screened based on band gap, band edge energy, and thermodynamics stability
    criteria. In addition, topological types for our final candidates were computed
    based on electronic structures calculated usingthe hybrid density functional theory
    including exact Hartree–Fock exchange. Our final list contains materials which
    have band gaps between 1.0 and 2.7 eV in addition to band edge energies suitable
    for water oxidation and reduction. However, the topological types of these compounds
    calculated with the hybrid functional differ from those reported previously. To
    that end, we discuss the importance of computational methods for the calculation
    of atomic and electronic structures in materials screening processes.</jats:p>"
article_number: '015001'
author:
- first_name: Ahmad
  full_name: Ranjbar, Ahmad
  last_name: Ranjbar
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: 0000-0001-6179-1545
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: 'Ranjbar A, Mirhosseini H, Kühne T. On topological materials as photocatalysts
    for water splitting by visible light. <i>Journal of Physics: Materials</i>. 2021;5(1).
    doi:<a href="https://doi.org/10.1088/2515-7639/ac363d">10.1088/2515-7639/ac363d</a>'
  apa: 'Ranjbar, A., Mirhosseini, H., &#38; Kühne, T. (2021). On topological materials
    as photocatalysts for water splitting by visible light. <i>Journal of Physics:
    Materials</i>, <i>5</i>(1), Article 015001. <a href="https://doi.org/10.1088/2515-7639/ac363d">https://doi.org/10.1088/2515-7639/ac363d</a>'
  bibtex: '@article{Ranjbar_Mirhosseini_Kühne_2021, title={On topological materials
    as photocatalysts for water splitting by visible light}, volume={5}, DOI={<a href="https://doi.org/10.1088/2515-7639/ac363d">10.1088/2515-7639/ac363d</a>},
    number={1015001}, journal={Journal of Physics: Materials}, publisher={IOP Publishing},
    author={Ranjbar, Ahmad and Mirhosseini, Hossein and Kühne, Thomas}, year={2021}
    }'
  chicago: 'Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas Kühne. “On Topological
    Materials as Photocatalysts for Water Splitting by Visible Light.” <i>Journal
    of Physics: Materials</i> 5, no. 1 (2021). <a href="https://doi.org/10.1088/2515-7639/ac363d">https://doi.org/10.1088/2515-7639/ac363d</a>.'
  ieee: 'A. Ranjbar, H. Mirhosseini, and T. Kühne, “On topological materials as photocatalysts
    for water splitting by visible light,” <i>Journal of Physics: Materials</i>, vol.
    5, no. 1, Art. no. 015001, 2021, doi: <a href="https://doi.org/10.1088/2515-7639/ac363d">10.1088/2515-7639/ac363d</a>.'
  mla: 'Ranjbar, Ahmad, et al. “On Topological Materials as Photocatalysts for Water
    Splitting by Visible Light.” <i>Journal of Physics: Materials</i>, vol. 5, no.
    1, 015001, IOP Publishing, 2021, doi:<a href="https://doi.org/10.1088/2515-7639/ac363d">10.1088/2515-7639/ac363d</a>.'
  short: 'A. Ranjbar, H. Mirhosseini, T. Kühne, Journal of Physics: Materials 5 (2021).'
date_created: 2022-10-10T08:25:19Z
date_updated: 2022-10-10T08:25:30Z
department:
- _id: '613'
doi: 10.1088/2515-7639/ac363d
intvolume: '         5'
issue: '1'
keyword:
- Condensed Matter Physics
- General Materials Science
- Atomic and Molecular Physics
- and Optics
language:
- iso: eng
publication: 'Journal of Physics: Materials'
publication_identifier:
  issn:
  - 2515-7639
publication_status: published
publisher: IOP Publishing
status: public
title: On topological materials as photocatalysts for water splitting by visible light
type: journal_article
user_id: '71051'
volume: 5
year: '2021'
...