Orbital views of the electron transport through heterocyclic aromatic hydrocarbons

Research output: Contribution to journalArticle

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Abstract

Electron-transport properties of heterocyclic aromatic hydrocarbons are investigated with theoretical methods. The present study is based on a previously derived concept for orbital control of electron transport through aromatic hydrocarbons. The orbital control concept provided crucial basic understanding for the best conductance channels in the aromatic hydrocarbons and was successfully applied in the design of molecular devices. That concept was proven to hold true for small aromatic molecules, large polycyclic aromatic hydrocarbons with different edge structures, and in weak and strong coupling with the electrodes junctions. The polycyclic aromatic hydrocarbons and nanographenes used in the molecular electronics are often immobilized with different types of defects, which require the application of the orbital control concept on heterocyclic aromatic hydrocarbons. In this work, the effect of the heteroatoms in aromatic hydrocarbons on their electron-transport properties and the applicability of the orbital control concept on heterocyclic aromatic hydrocarbons are studied. Effective routes for electron transport are predicted in weak coupling junctions by analyzing the phase and amplitude of the frontier orbitals. The qualitative predictions are made with the nonequilibrium Green's function method combined with the Hückel approximation. Quantitative, first principle calculations are performed with the nonequilibrium Green's function method combined with density functional theory. The obtained results are in good agreement with the expectations on the basis of the orbital control concept, which proves its applicability in heterocyclic aromatic hydrocarbons.

Original languageEnglish
Pages (from-to)765-774
Number of pages10
JournalTheoretical Chemistry Accounts
Volume130
Issue number4-6
DOIs
Publication statusPublished - Dec 1 2011

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Aromatic Hydrocarbons
Electron Transport
hydrocarbons
orbitals
electrons
Electron transport properties
Polycyclic Aromatic Hydrocarbons
polycyclic aromatic hydrocarbons
Green's function
Green's functions
transport properties
Equipment Design
Molecular electronics
molecular electronics
Density functional theory
Electrodes
routes
density functional theory
Defects
Molecules

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Orbital views of the electron transport through heterocyclic aromatic hydrocarbons. / Li, Xinqian; Staykov, Aleksandar; Yoshizawa, Kazunari.

In: Theoretical Chemistry Accounts, Vol. 130, No. 4-6, 01.12.2011, p. 765-774.

Research output: Contribution to journalArticle

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