Computational insights into charge transfer across functionalized semiconductor surfaces. Issue 1 (31st December 2017)

• Record Type: Journal Article
• Authors: Kearney, Kara; Rockett, Angus; Ertekin, Elif
• Is Part Of: Science and technology of advanced materials. Volume 18:Issue 1(2017)
• Page Start: 681
• Page End: 692
• Publication Date: 2017-12-31
• Subjects: Density functional theory -- device simulations -- functionalized semiconductors -- charge transfer -- passivation layers -- organic functionalization -- photoelectrochemical water-splitting -- multiscale modeling -- photoelectrodes; 50 Energy Materials -- 201 Electronics / Semiconductor / TCOs -- 212 Surface and interfaces -- 401 1st principle calculations -- 402 Multi-scale modeling -- 209 Solar cell / Photovoltaics -- 206 Energy conversion / transport / storage / recovery; Materials -- Technological innovations -- Periodicals; 620.112
• DOI: 10.1080/14686996.2017.1370962
• Languages: English
• ISSNs: 1468-6996

Abstract

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. Abstract :