期刊
SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS
卷 18, 期 1, 页码 681-692出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/14686996.2017.1370962
关键词
Density functional theory; device simulations; functionalized semiconductors; charge transfer; passivation layers; organic functionalization; photoelectrochemical water-splitting; multiscale modeling; photoelectrodes
资金
- International Institute for Carbon Neutral Energy Research (WPI-I2CNER) - Japanese Ministry of Education, Culture, Sports, Science and Technology
- National Science Foundation [1545907]
- Office Of The Director
- Office Of Internatl Science &Engineering [1545907] Funding Source: National Science Foundation
Photoelectrochemical water-splitting is a promising carbon-free fuel production method for producing H-2 and O-2 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. [GRAPHICS]
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