Dear colleagues,
Please, let me know, what the most appropriate functional for the Band Structure is.
For example, for the geometry optimization I successfully applied the GGA-PBE and found the least error varying the Monkhorst-Pack grid indeces and the energy cutoff. But using this functional for the bands led to an inadequate Eg (1.8 eV), which is not typical for TiO2 - yes, the subject material was titania.
I will be thankful for the suggestions and advice.
Michael
Hi Michael Nazarkovsky. The PBE functional is well know to underestimate the band gap of materials. I would recommend you to use hybrid GGA functionals such as HSE or PBE0 or even hybrid meta GGA such as m062X to get values closer to experimental ones. Also, the band gap can be very sensitive to the density of kpoints grid and plane wave cutoff, so make sure to get well converged parameters.
Hi
The basic step to produce hydrogen gas using a photocatalytic process is to make a photocathode or photoanode with a high surface-to-volume ratio and use a material with a low band gap and activate these photocatalysts in the visible region of the electromagnetic spectrum.
- Badges
- Science topic