Computational insights into charge transfer across functionalized semiconductor surfaces

Abstract

Photoelectrochemical water-splitting is a promising carbon-free fuel production method for producing H2 and O2 gas from liquid water. These cells are typically composed of at least one semiconductor photoelectrode which is prone to degradation and/or oxidation. Various surface modifications are known for stabilizing semiconductor photoelectrodes, yet stabilization techniques are often accompanied by a decrease in photoelectrode performance. However, the impact of surface modification on charge transport and its consequence on performance is still lacking, creating a roadblock for further improvements. In this review, we discuss how density functional theory and finite-element device simulations are reliable tools for providing insight into charge transport across modified photoelectrodes.

Keywords

• Density functional theory
• device simulations
• functionalized semiconductors
• charge transfer
• passivation layers
• organic functionalization
• photoelectrochemical water-splitting
• multiscale modeling
• photoelectrodes