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.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 681-692 |
| Number of pages | 12 |
| Journal | Science and Technology of Advanced Materials |
| Volume | 18 |
| Issue number | 1 |
| DOIs | |
| State | Published - Dec 31 2017 |
Keywords
- Density functional theory
- charge transfer
- device simulations
- functionalized semiconductors
- multiscale modeling
- organic functionalization
- passivation layers
- photoelectrochemical water-splitting
- photoelectrodes
ASJC Scopus subject areas
- General Materials Science