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Title: Quantum interference in thermoelectric molecular junctions: A toy model perspective

Abstract

Quantum interference (QI) phenomena between electronic states in molecular circuits offer a new opportunity to design new types of molecular devices such as molecular sensors, interferometers, and thermoelectric devices. Controlling the QI effect is a key challenge for such applications. For the development of single molecular devices employing QI effects, a systematic study of the relationship between electronic structure and the quantum interference is needed. In order to uncover the essential topological requirements for the appearance of QI effects and the relationship between the QI-affected line shape of the transmission spectra and the electronic structures, we consider a homogeneous toy model where all on-site energies are identical and model four types of molecular junctions due to their topological connectivities. We systematically analyze their transmission spectra, density of states, and thermoelectric properties. Even without the degree of freedom for on-site energies an asymmetric Fano peak could be realized in the homogeneous systems with the cyclic configuration. We also calculate the thermoelectric properties of the model systems with and without fluctuation of on-site energies. Even under the fluctuation of the on-site energies, the finite thermoelectrics are preserved for the Fano resonance, thus cyclic configuration is promising for thermoelectric applications. This result alsomore » suggests the possibility to detect the cyclic configuration in the homogeneous systems and the presence of the QI features from thermoelectric measurements.« less

Authors:
 [1];  [2];  [3];  [1]
  1. Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden (Germany)
  2. Department of Chemistry and Institute for Computational Engineering and Sciences, University of Texas at Austin, 100 E. 24th St. A1590, Austin, Texas 78712 (United States)
  3. Department of Materials Science and Engineering, Izmir Institute of Technology, Gulbahce Kampusu 35430 Urla, Izmir (Turkey)
Publication Date:
OSTI Identifier:
22314307
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 116; Journal Issue: 7; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CONFIGURATION; CONNECTORS; DEGREES OF FREEDOM; DENSITY; ELECTRIC CONTACTS; ELECTRONIC STRUCTURE; FLUCTUATIONS; INTERFERENCE; INTERFEROMETERS; RESONANCE; SENSORS; SPECTRA; THERMOELECTRIC PROPERTIES; TRANSMISSION

Citation Formats

Nozaki, Daijiro, Avdoshenko, Stas M., Sevinçli, Hâldun, Cuniberti, Gianaurelio, Dresden Center for Computational Materials Science, and Center for Advancing Electronics Dresden. Quantum interference in thermoelectric molecular junctions: A toy model perspective. United States: N. p., 2014. Web. doi:10.1063/1.4893475.
Nozaki, Daijiro, Avdoshenko, Stas M., Sevinçli, Hâldun, Cuniberti, Gianaurelio, Dresden Center for Computational Materials Science, & Center for Advancing Electronics Dresden. Quantum interference in thermoelectric molecular junctions: A toy model perspective. United States. https://doi.org/10.1063/1.4893475
Nozaki, Daijiro, Avdoshenko, Stas M., Sevinçli, Hâldun, Cuniberti, Gianaurelio, Dresden Center for Computational Materials Science, and Center for Advancing Electronics Dresden. 2014. "Quantum interference in thermoelectric molecular junctions: A toy model perspective". United States. https://doi.org/10.1063/1.4893475.
@article{osti_22314307,
title = {Quantum interference in thermoelectric molecular junctions: A toy model perspective},
author = {Nozaki, Daijiro and Avdoshenko, Stas M. and Sevinçli, Hâldun and Cuniberti, Gianaurelio and Dresden Center for Computational Materials Science and Center for Advancing Electronics Dresden},
abstractNote = {Quantum interference (QI) phenomena between electronic states in molecular circuits offer a new opportunity to design new types of molecular devices such as molecular sensors, interferometers, and thermoelectric devices. Controlling the QI effect is a key challenge for such applications. For the development of single molecular devices employing QI effects, a systematic study of the relationship between electronic structure and the quantum interference is needed. In order to uncover the essential topological requirements for the appearance of QI effects and the relationship between the QI-affected line shape of the transmission spectra and the electronic structures, we consider a homogeneous toy model where all on-site energies are identical and model four types of molecular junctions due to their topological connectivities. We systematically analyze their transmission spectra, density of states, and thermoelectric properties. Even without the degree of freedom for on-site energies an asymmetric Fano peak could be realized in the homogeneous systems with the cyclic configuration. We also calculate the thermoelectric properties of the model systems with and without fluctuation of on-site energies. Even under the fluctuation of the on-site energies, the finite thermoelectrics are preserved for the Fano resonance, thus cyclic configuration is promising for thermoelectric applications. This result also suggests the possibility to detect the cyclic configuration in the homogeneous systems and the presence of the QI features from thermoelectric measurements.},
doi = {10.1063/1.4893475},
url = {https://www.osti.gov/biblio/22314307}, journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 7,
volume = 116,
place = {United States},
year = {Thu Aug 21 00:00:00 EDT 2014},
month = {Thu Aug 21 00:00:00 EDT 2014}
}