Hybrid density functional study of oligothiophene/ZnO interface for photovoltaics
Journal Article
·
· Physical Review. B, Condensed Matter and Materials Physics
- Univ. of Texas, Austin, TX (United States)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
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.
- Research Organization:
- Energy Frontier Research Centers (EFRC) (United States). Understanding Charge Separation and Transfer at Interfaces in Energy Materials (CST)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- DOE Contract Number:
- SC0001091
- OSTI ID:
- 1064824
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 83, Issue 12; Related Information: CST partners with University of Texas at Austin (lead); Sandia National Laboratories; ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
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