A Hybrid Density Functional Study of Oligothiophene/ZnO Interface for Photovoltaics

Abstract

Organic/inorganic donor-acceptor interfaces are gaining growing attention in organic photovoltaic applications as each component of the interface offers unique attributes. Here we use hybrid-density functional theory to examine the electronic structure of sexithiophene/ZnO interfaces. We find that interfacial molecular orientations strongly influence the adsorption energy, the energy level alignment, and the open circuit voltage. We attribute the orientation dependence to the varied strength of electronic coupling between the molecule and the substrate. Our study suggests that photovoltaic performance can be optimized by controlling the interfacial design of molecular orientations.

5 pages, 4 figures

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• Van der Waals Density Functional for General Geometries
• Localization and delocalization errors in density functional theory and implications for band-gap prediction
• Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
• Density-functional study of the structure and stability of ZnO surfaces
• First-principles study of the polar O-terminated ZnO surface in thermodynamic equilibrium with oxygen and hydrogen
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Cited by in corpus (2)

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