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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry C

ISSN

1932-7447

e-ISSN

1932-7455

Svazek periodika

125

Číslo periodika v rámci svazku

46

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

25825-25831

Kód UT WoS článku

000731170500009

EID výsledku v databázi Scopus

2-s2.0-85119408450