Thermoelectric and Plasmonic Properties of Metal Nanoparticles Linked by Conductive Molecular Bridges : научное издание | Научно-инновационный портал СФУ

Thermoelectric and Plasmonic Properties of Metal Nanoparticles Linked by Conductive Molecular Bridges : научное издание

Тип публикации: статья из журнала

Год издания: 2020

Идентификатор DOI: 10.1002/pssb.202000249

Ключевые слова: charge transfer plasmons, density functional theory, nanoparticles, thermoelectric properties

Аннотация: Thermoelectric and plasmonic properties of systems comprising small golden nanoparticles (NPs) linked by narrow conductive polymer bridges are studied using the original hybrid quantum-classical model. The bridges are considered here to be either conjugated polyacetylene, polypyrrole, or polythiophene chain molecules terminated by thiol groups. The parameters required for the model are obtained using density functional theory and density functional tight-binding simulations. Charge-transfer plasmons in the considered dumbbell structures are found to possess frequency in the infrared region for all considered molecular linkers. The appearance of plasmon vibrations and the existence of charge flow through the conductive molecule, with manifestation of quantum properties, are confirmed using frequency-dependent polarizability calculations implemented in the coupled perturbed Kohn-Sham method. To study the thermoelectric properties of the 1D periodical systems, a universal equation for the Seebeck coefficient is derived. The phonon part of the thermal conductivity for the periodical-NP-S-C8H8- system is calculated by the classical molecular dynamics. The thermoelectric figure of meritZTis calculated by considering the electrical quantum conductivity of the systems in the ballistic regime. It is shown that forAu309nanoparticles connected by polyacetylene, polypyrrole, or polythiophene chains atT = 300 K, theZTvalue is {0.08;0.45;0.40}, respectively.

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Издание

Журнал: PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Выпуск журнала: Vol. 257, Is. 12

Номера страниц: 2000249

ISSN журнала: 03701972

Место издания: WEINHEIM

Издатель: WILEY-V C H VERLAG GMBH

Авторы

  • Fedorov Aleksandr S. (Siberian Fed Univ, Krasnoyarsk 660041, Russia; RAS, Kirensky Inst Phys, KSC, SB, Krasnoyarsk 660036, Russia; Tomsk State Univ, Tomsk 634050, Russia)
  • Krasnov Pavel O. (Siberian Fed Univ, Krasnoyarsk 660041, Russia)
  • Visotin Maxim A. (Siberian Fed Univ, Krasnoyarsk 660041, Russia; RAS, Kirensky Inst Phys, KSC, SB, Krasnoyarsk 660036, Russia)
  • Tomilin Felix N. (Siberian Fed Univ, Krasnoyarsk 660041, Russia; RAS, Kirensky Inst Phys, KSC, SB, Krasnoyarsk 660036, Russia; Tomsk State Univ, Tomsk 634050, Russia)
  • Polyutov Sergey P. (Siberian Fed Univ, Krasnoyarsk 660041, Russia)

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