Calculation of energy level alignment and interface electronic structure in molecular junctions beyond DFT

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F21%3A00560555" target="_blank" >RIV/68378271:_____/21:00560555 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1021/acs.jpcc.1c07407" target="_blank" >https://doi.org/10.1021/acs.jpcc.1c07407</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.1c07407" target="_blank" >10.1021/acs.jpcc.1c07407</a>

Result language
angličtina
Original language name
Calculation of energy level alignment and interface electronic structure in molecular junctions beyond DFT
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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