Charge transport and trap state engineering in transition metal-doped bismuth vanadate photoanodes: a DFT study

Key Points

• This research aims to explore how doping transition metals in bismuth vanadate affects charge transport and trap states.
• Utilized DFT (Density Functional Theory) calculations to analyze band-edge modulation.
• Examined the impact of transition metal doping on charge transfer characteristics.
• Analyzed the relationship between free-energy barriers and oxygen evolution reaction (OER) efficiency.
• Dopant-induced band-edge modulation significantly reduces OER free-energy barriers.
• Charge transfer improvements lead to enhanced photoelectrochemical (PEC) performance in the modified photoanodes.