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Title: 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. Our 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];  [1];  [2];  [1];  [2];  [2];  [2]
  1. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
  2. (United States)
Publication Date:
OSTI Identifier:
22590621
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 108; Journal Issue: 26; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALIGNMENT; BIPYRIDINES; DENSITY FUNCTIONAL METHOD; EIGENVALUES; ENERGY LEVELS; ERRORS; INTERFACES; METALS; MOLECULES; SEMICONDUCTOR MATERIALS; SUBSTRATES

Citation Formats

Ma, Jie, Wang, Lin-Wang, E-mail: lwwang@lbl.gov, Liu, Zhen-Fei, Department of Physics, University of California, Berkeley, California, 94720, Neaton, Jeffrey B., Department of Physics, University of California, Berkeley, California, 94720, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, and Kavli Energy Nanoscience Institute at Berkeley, Berkeley, California 94720. 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, Wang, Lin-Wang, E-mail: lwwang@lbl.gov, Liu, Zhen-Fei, Department of Physics, University of California, Berkeley, California, 94720, Neaton, Jeffrey B., Department of Physics, University of California, Berkeley, California, 94720, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, & Kavli Energy Nanoscience Institute at Berkeley, Berkeley, California 94720. The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method. United States. doi:10.1063/1.4955128.
Ma, Jie, Wang, Lin-Wang, E-mail: lwwang@lbl.gov, Liu, Zhen-Fei, Department of Physics, University of California, Berkeley, California, 94720, Neaton, Jeffrey B., Department of Physics, University of California, Berkeley, California, 94720, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, and Kavli Energy Nanoscience Institute at Berkeley, Berkeley, California 94720. Mon . "The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method". United States. doi:10.1063/1.4955128.
@article{osti_22590621,
title = {The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method},
author = {Ma, Jie and Wang, Lin-Wang, E-mail: lwwang@lbl.gov and Liu, Zhen-Fei and Department of Physics, University of California, Berkeley, California, 94720 and Neaton, Jeffrey B. and Department of Physics, University of California, Berkeley, California, 94720 and Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 and Kavli Energy Nanoscience Institute at Berkeley, Berkeley, California 94720},
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. Our 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 = {Mon Jun 27 00:00:00 EDT 2016},
month = {Mon Jun 27 00:00:00 EDT 2016}
}