Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Hybrid density functional study of oligothiophene/ZnO interface for photovoltaics

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
 [1];  [2];  [1]
  1. Univ. of Texas, Austin, TX (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
+ Show Author Affiliations
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); Understanding Charge Separation and Transfer at Interfaces in Energy Materials (CST)
Sponsoring Organization:
USDOE SC Office of Basic Energy Sciences (SC-22)
DOE Contract Number:
SC0001091
OSTI ID:
1064824
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 12 Vol. 83; ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Similar Records

Orientation dependant charge transfer at fullerene/Zn-phthalocyanine (C60/ZnPc) interface: Implications for energy level alignment and photovoltaic properties
Journal Article · Mon Aug 01 00:00:00 EDT 2016 · Applied Physics Letters · OSTI ID:22594321
Electronic Structure and Dynamics at Organic Donor/Acceptor Interfaces
Journal Article · Sun Jan 30 23:00:00 EST 2011 · MRS Bull. · OSTI ID:1065531
Probing Ultrafast Charge Separation at Organic Donor/Acceptor Interfaces by a Femtosecond Electric Field Meter
Journal Article · Fri Dec 31 23:00:00 EST 2010 · Applied Physics Letters · OSTI ID:1065609

Related Subjects

14 SOLAR ENERGY
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
charge transport
defects
energy storage (including batteries and capacitors)
materials and chemistry by design
phonons
solar (photovoltaic)
synthesis (novel materials)
synthesis (self-assembly)