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Calculation of energy level alignment and interface electronic structure in molecular junctions beyond DFT
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SYSNO ASEP 0560555 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Calculation of energy level alignment and interface electronic structure in molecular junctions beyond DFT Author(s) Montes Muñoz, Enrique (FZU-D) ORCID
Vázquez, Héctor (FZU-D) ORCIDNumber of authors 2 Source Title Journal of Physical Chemistry C. - : American Chemical Society - ISSN 1932-7447
Roč. 125, č. 46 (2021), s. 25825-25831Number of pages 7 s. Language eng - English Country US - United States Keywords DFT ; circuits ; charge-transport ; metallic electrodes Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects EF18_070/0010126 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GA19-23702S GA ČR - Czech Science Foundation (CSF) Research Infrastructure e-INFRA CZ - 90140 - CESNET, zájmové sdružení právnických osob Method of publishing Limited access Institutional support FZU-D - RVO:68378271 UT WOS 000731170500009 EID SCOPUS 85119408450 DOI 10.1021/acs.jpcc.1c07407 Annotation In atomistic simulations of molecular junctions, it is important to develop methods beyond density-functional theory (DFT) to describe the interface electronic structure and alignment of frontier molecular orbitals accurately. Here we describe a first-principles approach for molecular junctions that extends the DFT+Σ method, an approximate scheme based on self-energy corrections. The DFT+Σtot method presented here acts on junction states and introduces corrections to DFT-based molecular frontier orbitals not only on the molecular subspace but on the whole junction Hamiltonian. These self-energy corrections are scaled according to the molecular character of each junction wave function, a character which is given by projection coefficients between molecular orbitals and junction states. We illustrate this formalism in three paradigmatic weakly interacting single molecule junctions. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2023 Electronic address https://doi.org/10.1021/acs.jpcc.1c07407
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