Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional

Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan; Kronik, Leeor; Neaton, Jeffrey B.

doi:10.1063/1.4975321

Title: Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional

Journal Article · Tue Feb 21 00:00:00 EST 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4975321· OSTI ID:1379765

Liu, Zhen-Fei ^[1]; Egger, David A. ^[2]; Refaely-Abramson, Sivan ^[2]; Kronik, Leeor ^[2]; Neaton, Jeffrey B. ^[3]

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)

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1379765

Alternate ID(s):: OSTI ID: 1349135

Journal Information:: Journal of Chemical Physics, Vol. 146, Issue 9; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 57 works

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