On topological materials as photocatalysts for water splitting by visible light

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.

Automated summary

In this study, we conducted a virtual materials screening to identify potential topological materials for photocatalytic water splitting under visible light. The screening was based on criteria such as band gap, band edge energy, and thermodynamic stability. We also calculated the topological types of the final candidates using hybrid density functional theory. Our findings showed that the materials in our final list have suitable band gaps and band edge energies for water oxidation and reduction, but their topological types differ from those reported previously.