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Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
Article presents a rigorous and systematic study of the band alignment of semiconductors in aqueous solutions by contrasting a range of hybrid explicit/implicit models against explicit atomistic simulations based on density-functional theory.
Date:
October 11, 2019
Creator:
Hörmann, Nicolas; Guo, Zhendong; Ambrosio, Francesco; Andreussi, Oliviero; Pasquarello, Alfredo & Marzari, Nicola
System:
The UNT Digital Library