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Title: The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method

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:
 [1] ;  [2] ;  [3] ;  [1]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division; Univ. of California, Berkeley, CA (United States). Dept. of Physics
  3. 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:
Grant/Contract Number:
AC02-05CH11231
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)
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1379406

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., 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. doi:10.1063/1.4955128.
Ma, Jie, Liu, Zhen-Fei, Neaton, Jeffrey B., and Wang, Lin-Wang. 2016. "The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method". United States. doi: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 = {2016},
month = {6}
}

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