Computational insights into charge transfer across functionalized semiconductor surfaces.
Kara KearneyAngus RockettElif ErtekinPublished in: Science and technology of advanced materials (2017)
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.
Keyphrases
- room temperature
- density functional theory
- molecular dynamics
- finite element
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- quantum dots
- cell cycle arrest
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- biofilm formation
- endoplasmic reticulum stress
- oxidative stress
- cell death
- sensitive detection
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- mass spectrometry
- candida albicans