Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional
Abstract
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. Here, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by construction captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. This approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.
- Authors:
-
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry and Materials Sciences Division; Univ. of California, Berkeley, CA (United States). Dept. of Physics
- Weizmann Inst. of Science, Rehovot (Israel). Dept. of Materials and Interfaces
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry and Materials Sciences Division; Univ. of California, Berkeley, CA (United States). Dept. of Physics; Kavli Energy Nanosciences Inst., Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1379765
- Alternate Identifier(s):
- OSTI ID: 1349135
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 146; Journal Issue: 9; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE
Citation Formats
Liu, Zhen-Fei, Egger, David A., Refaely-Abramson, Sivan, Kronik, Leeor, and Neaton, Jeffrey B. Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional. United States: N. p., 2017.
Web. doi:10.1063/1.4975321.
Liu, Zhen-Fei, Egger, David A., Refaely-Abramson, Sivan, Kronik, Leeor, & Neaton, Jeffrey B. Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional. United States. https://doi.org/10.1063/1.4975321
Liu, Zhen-Fei, Egger, David A., Refaely-Abramson, Sivan, Kronik, Leeor, and Neaton, Jeffrey B. Tue .
"Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional". United States. https://doi.org/10.1063/1.4975321. https://www.osti.gov/servlets/purl/1379765.
@article{osti_1379765,
title = {Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional},
author = {Liu, Zhen-Fei and Egger, David A. and Refaely-Abramson, Sivan and Kronik, Leeor and Neaton, Jeffrey B.},
abstractNote = {The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. Here, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by construction captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. This approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.},
doi = {10.1063/1.4975321},
journal = {Journal of Chemical Physics},
number = 9,
volume = 146,
place = {United States},
year = {2017},
month = {2}
}
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