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

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

2011-03-10

arxiv.org/abs/1103.1938v1

Phys. Rev. B 83, 121309(R) (2011)

Physics

Condensed Matter

Materials Science

5 pages, 4 figures

Scientific paper

10.1103/PhysRevB.83.121309

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.

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