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research article

Alignment of Redox Levels at Semiconductor-Water Interfaces

Guo, Zhendong  
•
Ambrosio, Francesco  
•
Chen, Wei  
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December 4, 2017
Chemistry of Materials

We determine the band alignment between various semiconductors and liquid water by combining molecular dynamics (MD) simulations of atomistic interface models, electronic-structure calculations at the hybrid-functional and GW level, and a computational standard hydrogen electrode. Our study comprises GaAs, GaP, GaN, CdS, ZnO, SnO 2 , rutile TiO 2 , and anatase TiO 2. For each semiconductor, we generate atom

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