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Electronic level alignment at the interface between an adsorbed molecularlayer and a semiconducting substrate determines the activity and efficiency ofmany photocatalytic materials. We perform $G_0W_0$ calculations to determinethe coverage dependence of the level alignment for a prototypicalphotocatalytic interface: 1/2 and 1 monolayer (ML) intact and dissociatedCH$_3$OH on rutile TiO$_2$(110). We find changes in the wavefunction's spatialdistribution, and a consequent renormalization of the quasiparticle energylevels, as a function of CH$_3$OH coverage and dissociation. Our resultssuggest that the occupied molecular levels responsible for hole trapping arenot those observed in the ultraviolet photoemission spectroscopy (UPS)spectrum. Rather, they are those of isolated CH$_3$O on the surface. We findthe unoccupied molecular levels have either 2D character with weight above thesurface at 1 ML coverage, or significant hybridization with the surface at 1/2ML coverage. These results suggest the resonance observed in the two photonphooemission (2PP) spectrum arises from excitations to unoccupied "Wetelectron" levels with 2D character.

Coverage Dependence of the Level Alignment for Methanol on TiO$_2$(110)