Journal
ORGANIC ELECTRONICS
Volume 14, Issue 2, Pages 569-574Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.orgel.2012.11.028
Keywords
Density functional theory; Aluminum; Aluminum oxide; Interface structure; Work function; Interfacial level alignment
Funding
- Center for Interface Science: Solar Electric Materials (CISSEM), an Energy Frontier Research Center
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001084]
- US Department of Energy [DE-FG02-04ER46165]
- Gyeonggi Regional Research Center, Korea [Dankook 2011-B03]
- National Science Foundation through a CRIF award [CHE-0946869]
- Georgia Institute of Technology
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We propose a new structural model for the Al(111)/Al2O3(0001) interface based on density functional theory calculations. The ultrathin interface structure is shown to consist of two Al layers, one that is oxide-like and the other metal-like. Our model interface reproduces the barrier height to the oxide conduction band edge and predicts the oxide overlayer to lower the metal work function by 0.49 eV. (C) 2012 Elsevier B.V. All rights reserved.
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