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Thermopower of molecular junctions: an ab initio study.

Publication ,  Journal Article
Ke, S-H; Yang, W; Curtarolo, S; Baranger, HU
Published in: Nano letters
March 2009
Published version (DOI)

Molecular nanojunctions may support efficient thermoelectric conversion through enhanced thermopower. Recently, this quantity has been measured for several conjugated molecular nanojunctions with gold electrodes. Considering the wide variety of possible metal/molecule systems-almost none of which have been studied-it seems highly desirable to be able to calculate the thermopower of junctions with reasonable accuracy and high efficiency. To address this task, we demonstrate an effective approach based on the single particle green function (SPGF) method combined with density functional theory (DFT) using B3LYP and PBE0 energy functionals. Systematic good agreement between theory and experiment is obtained; indeed, much better agreement is found here than for comparable calculations of the conductance.

Duke Scholars

Weitao Yang
Author Weitao Yang Chemistry
Stefano Curtarolo
Author Stefano Curtarolo Thomas Lord Department of Mechanical Engineering and Materia ...
Harold U. Baranger
Author Harold U. Baranger Physics

Published In

Nano letters

DOI

10.1021/nl8031229

EISSN

1530-6992

ISSN

1530-6984

Publication Date

March 2009

Volume

9

Issue

3

Start / End Page

1011 / 1014

Related Subject Headings

  • Thermodynamics
  • Reproducibility of Results
  • Protons
  • Nanotechnology
  • Nanoscience & Nanotechnology
  • Molecular Structure
  • Molecular Conformation
  • Models, Molecular
  • Models, Chemical
  • Gold
 

Citation

APA
Chicago
ICMJE
MLA
NLM
Ke, S.-H., Yang, W., Curtarolo, S., & Baranger, H. U. (2009). Thermopower of molecular junctions: an ab initio study. Nano Letters, 9(3), 1011–1014. https://doi.org/10.1021/nl8031229
Ke, San-Huang, Weitao Yang, Stefano Curtarolo, and Harold U. Baranger. “Thermopower of molecular junctions: an ab initio study.” Nano Letters 9, no. 3 (March 2009): 1011–14. https://doi.org/10.1021/nl8031229.
Ke S-H, Yang W, Curtarolo S, Baranger HU. Thermopower of molecular junctions: an ab initio study. Nano letters. 2009 Mar;9(3):1011–4.
Ke, San-Huang, et al. “Thermopower of molecular junctions: an ab initio study.” Nano Letters, vol. 9, no. 3, Mar. 2009, pp. 1011–14. Epmc, doi:10.1021/nl8031229.
Ke S-H, Yang W, Curtarolo S, Baranger HU. Thermopower of molecular junctions: an ab initio study. Nano letters. 2009 Mar;9(3):1011–1014.
Journal cover image

Published In

Nano letters

DOI

10.1021/nl8031229

EISSN

1530-6992

ISSN

1530-6984

Publication Date

March 2009

Volume

9

Issue

3

Start / End Page

1011 / 1014

Related Subject Headings

  • Thermodynamics
  • Reproducibility of Results
  • Protons
  • Nanotechnology
  • Nanoscience & Nanotechnology
  • Molecular Structure
  • Molecular Conformation
  • Models, Molecular
  • Models, Chemical
  • Gold