Open AccessOn topological materials as photocatalysts for water splitting by visible light
Author(s) -
Ahmad Ranjbar,
Hossein Mirhosseini,
Thomas D. Kühne
Publication year - 2021
Publication title -
jphys materials
Language(s) - English
Resource type - Journals
ISSN - 2515-7639
DOI - 10.1088/2515-7639/ac363d
Subject(s) - density functional theory , hybrid functional , band gap , water splitting , topology (electrical circuits) , photocatalysis , electronic band , enhanced data rates for gsm evolution , electronic structure , visible spectrum , materials science , electronic band structure , computational chemistry , chemistry , chemical physics , physics , optoelectronics , condensed matter physics , computer science , mathematics , catalysis , organic chemistry , telecommunications , combinatorics
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.