The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method
Abstract
We apply a recently developed Wannier-Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Σ results. These results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces.
- Authors:
-
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division; Univ. of California, Berkeley, CA (United States). Dept. of Physics
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division, Molecular Foundry; Univ. of California, Berkeley, CA (United States). Dept. of Physics, Kavli Energy Nanoscience Inst.
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1379406
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Applied Physics Letters
- Additional Journal Information:
- Journal Volume: 108; Journal Issue: 26; Journal ID: ISSN 0003-6951
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Ma, Jie, Liu, Zhen-Fei, Neaton, Jeffrey B., and Wang, Lin-Wang. The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method. United States: N. p., 2016.
Web. doi:10.1063/1.4955128.
Ma, Jie, Liu, Zhen-Fei, Neaton, Jeffrey B., & Wang, Lin-Wang. The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method. United States. https://doi.org/10.1063/1.4955128
Ma, Jie, Liu, Zhen-Fei, Neaton, Jeffrey B., and Wang, Lin-Wang. Thu .
"The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method". United States. https://doi.org/10.1063/1.4955128. https://www.osti.gov/servlets/purl/1379406.
@article{osti_1379406,
title = {The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method},
author = {Ma, Jie and Liu, Zhen-Fei and Neaton, Jeffrey B. and Wang, Lin-Wang},
abstractNote = {We apply a recently developed Wannier-Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Σ results. These results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces.},
doi = {10.1063/1.4955128},
journal = {Applied Physics Letters},
number = 26,
volume = 108,
place = {United States},
year = {Thu Jun 30 00:00:00 EDT 2016},
month = {Thu Jun 30 00:00:00 EDT 2016}
}
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Works referencing / citing this record:
Wannier Koopman method calculations of the band gaps of alkali halides
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