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Free keywords:
Thermodynamic stability; Wide band gap semiconductors, Electrochemical environments; High selectivity; In-vacuum; Polar oxide surfaces; Selective solvents; Semiconducting structures; Solvation effect; Surface phase, Density functional theory
Abstract:
The impact of an electrochemical environment on the thermodynamic stability of polar oxide surfaces is investigated for the example of ZnO(0001) surfaces immersed in water using density functional theory calculations. We show that solvation effects are highly selective: They have little effect on surfaces showing a metallic character, but largely stabilize semiconducting structures, particularly those that have a high electrostatic penalty in vacuum. The high selectivity is shown to have direct consequences for the surface phase diagram and explains, e.g., why certain surface structures could be observed only in an electrochemical environment. © 2018 American Physical Society.
