{"abstract":[{"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>","lang":"eng"}],"keyword":["Condensed Matter Physics","General Materials Science","Atomic and Molecular Physics","and Optics"],"date_created":"2022-10-10T08:25:19Z","issue":"1","publication_status":"published","doi":"10.1088/2515-7639/ac363d","article_number":"015001","year":"2021","intvolume":"         5","status":"public","publisher":"IOP Publishing","author":[{"first_name":"Ahmad","last_name":"Ranjbar","full_name":"Ranjbar, Ahmad"},{"orcid":"0000-0001-6179-1545","first_name":"Hossein","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","id":"71051"},{"full_name":"Kühne, Thomas","last_name":"Kühne","id":"49079","first_name":"Thomas"}],"volume":5,"department":[{"_id":"613"}],"publication_identifier":{"issn":["2515-7639"]},"_id":"33659","title":"On topological materials as photocatalysts for water splitting by visible light","citation":{"short":"A. Ranjbar, H. Mirhosseini, T. Kühne, Journal of Physics: Materials 5 (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>.","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} }","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>","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>.","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>","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>."},"user_id":"71051","language":[{"iso":"eng"}],"publication":"Journal of Physics: Materials","date_updated":"2022-10-10T08:25:30Z","type":"journal_article"}