Molecular Junctions Inspired by Nature: Electrical Conduction through Noncovalent Nanobelts

Leighton O. Jones, Martín A. Mosquera, George C. Schatz, Mark A. Ratner

Research output: Contribution to journalArticle

Abstract

Charge transport occurs in a range of biomolecular systems, whose structures have covalent and noncovalent bonds. Understanding from these systems have yet to translate into molecular junction devices. We design junctions which have hydrogen-bonds between the edges of a series of prototype noncovalent nanobelts (NCNs) and vary the number of donor-acceptors to study their electrical properties. From frontier molecular orbitals (FMOs) and projected density of state (DOS) calculations, we found these NCN dimer junctions to have low HOMO-LUMO gaps and states at the Fermi level, suggesting these are metallic-like systems. Their conductance properties were studied with nonequilibrium Green's functions density functional theory (NEGF-DFT) and was found to decrease with cooperative H-bonding, that is, the conductance decreased as the alternating donor-acceptors around the nanobelts attenuates to a uniform distribution in the H-bonding arrays. The latter gave the highest conductance of 51.3 × 10-6 S and the Seebeck coefficient showed n-type (-36 to -39 μV K-1) behavior, while the lower conductors with alternating H-bonds are p-type (49.7 to 204 μV K-1). In addition, the NCNs have appreciable binding energies (19.8 to 46.1 kcal mol-1), implying they could form self-assembled monolayer (SAM) heterojunctions leading to a polymeric network for long-range charge transport.

Original languageEnglish
Pages (from-to)8096-8102
Number of pages7
JournalJournal of Physical Chemistry B
Volume123
Issue number38
DOIs
Publication statusPublished - Sep 26 2019

Fingerprint

Nanobelts
conduction
Charge transfer
covalent bonds
Seebeck effect
Seebeck coefficient
heterojunctions
molecular orbitals
Self assembled monolayers
Molecular orbitals
Green's functions
conductors
binding energy
Fermi level
Binding energy
electrical properties
prototypes
dimers
Green's function
Dimers

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Molecular Junctions Inspired by Nature : Electrical Conduction through Noncovalent Nanobelts. / Jones, Leighton O.; Mosquera, Martín A.; Schatz, George C.; Ratner, Mark A.

In: Journal of Physical Chemistry B, Vol. 123, No. 38, 26.09.2019, p. 8096-8102.

Research output: Contribution to journalArticle

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