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In this work we study and contrast implicit solvation models against explicitatomistic, quantum mechanical models in the description of the band alignmentof semiconductors in aqueous environment, using simulations based on densityfunctional theory. We find consistent results for both methods for 9 differentterminations across 6 different materials whenever the first solvation shell istreated explicitly, quantum mechanically. Interestingly this first layer ofexplicit water is more relevant when water is adsorbed but not dissociated,hinting at the importance of saturating the surface with quantum mechanicalbonds. Furthermore, we provide absolute alignments by determining the positionof the averaged electrostatic reference potential in the bulk region ofexplicit and implicit water with respect to vacuum. It is found that theabsolute level alignments in explicit and implicit simulations agree within$\sim 0.1-0.2$ V if the implicit potential is assumed to lie 0.33 V below thevacuum reference level. By studying the interface between implicit and explicitwater we are able to trace back the origin of this offset to the absence of awater surface dipole in the implicit model, as well as a small additionalinherent polarization across the implicit-explicit interface.

Band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water