Computational insights into charge transfer across functionalized semiconductor surfaces

Kara Kearney, Angus Rockett, Elif Ertekin

Research output: Contribution to journalReview articlepeer-review


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 languageEnglish (US)
Pages (from-to)681-692
Number of pages12
JournalScience and Technology of Advanced Materials
Issue number1
StatePublished - Dec 31 2017


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

ASJC Scopus subject areas

  • Materials Science(all)


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