On topological materials as photocatalysts for water splitting by visible light
Ranjbar A, Mirhosseini H, Kühne TD (2022)
Publication Type: Journal article
Publication year: 2022
Journal
Book Volume: 5
Article Number: 015001
Journal Issue: 1
Abstract
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.
Involved external institutions
Germany (DE)How to cite
APA:
Ranjbar, A., Mirhosseini, H., & Kühne, T.D. (2022). On topological materials as photocatalysts for water splitting by visible light. JPhys Materials, 5(1). https://doi.org/10.1088/2515-7639/ac363d
MLA:
Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas D. Kühne. "On topological materials as photocatalysts for water splitting by visible light." JPhys Materials 5.1 (2022).
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