Electronic and thermal properties of Biphenyl molecules

F. G. Medina; J. H. Ojeda; C. A. Duque; D. Laroze

doi:10.1016/j.spmi.2015.06.017

Electronic and thermal properties of Biphenyl molecules

F. G. Medina
, J. H. Ojeda
, C. A. Duque
, D. Laroze

Institute of Higher Research

Universidad Pedagógica y Tecnológica de Colombia
Universidad de Tarapacá
Universidad de Antioquia
University of Glasgow

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Abstract

Transport properties of a single Biphenyl molecule coupled to two contacts are studied. We characterise this system by a tight-binding Hamiltonian. Based on the non-equilibrium Green's functions technique with a Landauer-Büttiker formalism the transmission probability, current and thermoelectrical power are obtained. We show that the Biphenyl molecule may have semiconductor behavior for certain values of the electrode-molecule-electrode junctions and different values of the angle between the two rings of the molecule. In addition, the density of states (DOS) is calculated to compare the bandwidths with the profile of the transmission probability. DOS allows us to explain the asymmetric shape with respect to the molecule's Fermi energy.

Original language	English
Pages (from-to)	89-96
Number of pages	8
Journal	Superlattices and Microstructures
Volume	87
DOIs	https://doi.org/10.1016/j.spmi.2015.06.017
State	Published - 11 Mar 2015

Keywords

Density of states
Green's functions
Thermopower

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10.1016/j.spmi.2015.06.017

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title = "Electronic and thermal properties of Biphenyl molecules",

abstract = "Transport properties of a single Biphenyl molecule coupled to two contacts are studied. We characterise this system by a tight-binding Hamiltonian. Based on the non-equilibrium Green's functions technique with a Landauer-B{\"u}ttiker formalism the transmission probability, current and thermoelectrical power are obtained. We show that the Biphenyl molecule may have semiconductor behavior for certain values of the electrode-molecule-electrode junctions and different values of the angle between the two rings of the molecule. In addition, the density of states (DOS) is calculated to compare the bandwidths with the profile of the transmission probability. DOS allows us to explain the asymmetric shape with respect to the molecule's Fermi energy.",

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T1 - Electronic and thermal properties of Biphenyl molecules

AU - Medina, F. G.

AU - Ojeda, J. H.

AU - Duque, C. A.

AU - Laroze, D.

PY - 2015/3/11

Y1 - 2015/3/11

N2 - Transport properties of a single Biphenyl molecule coupled to two contacts are studied. We characterise this system by a tight-binding Hamiltonian. Based on the non-equilibrium Green's functions technique with a Landauer-Büttiker formalism the transmission probability, current and thermoelectrical power are obtained. We show that the Biphenyl molecule may have semiconductor behavior for certain values of the electrode-molecule-electrode junctions and different values of the angle between the two rings of the molecule. In addition, the density of states (DOS) is calculated to compare the bandwidths with the profile of the transmission probability. DOS allows us to explain the asymmetric shape with respect to the molecule's Fermi energy.

AB - Transport properties of a single Biphenyl molecule coupled to two contacts are studied. We characterise this system by a tight-binding Hamiltonian. Based on the non-equilibrium Green's functions technique with a Landauer-Büttiker formalism the transmission probability, current and thermoelectrical power are obtained. We show that the Biphenyl molecule may have semiconductor behavior for certain values of the electrode-molecule-electrode junctions and different values of the angle between the two rings of the molecule. In addition, the density of states (DOS) is calculated to compare the bandwidths with the profile of the transmission probability. DOS allows us to explain the asymmetric shape with respect to the molecule's Fermi energy.

KW - Density of states

KW - Green's functions

KW - Thermopower

UR - https://www.scopus.com/pages/publications/84931082389

U2 - 10.1016/j.spmi.2015.06.017

DO - 10.1016/j.spmi.2015.06.017

M3 - Article

AN - SCOPUS:84931082389

SN - 0749-6036

VL - 87

SP - 89

EP - 96

JO - Superlattices and Microstructures

JF - Superlattices and Microstructures

ER -

Electronic and thermal properties of Biphenyl molecules

Abstract

Keywords

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