Quantum Transport Through Tunable Molecular Diodes

Tobechukwu Joshua Obodo; Altynbek Murat; Udo Schwingenschlögl

doi:10.1038/s41598-017-07733-4

Quantum Transport Through Tunable Molecular Diodes

Tobechukwu Joshua Obodo, Altynbek Murat, Udo Schwingenschlögl

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

6 Scopus citations

Abstract

Employing self-interaction corrected density functional theory combined with the non-equilibrium Green's function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications.

Original language	English (US)
Journal	Scientific Reports
Volume	7
Issue number	1
DOIs	https://doi.org/10.1038/s41598-017-07733-4
State	Published - Aug 4 2017

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). We thank I. Rungger for fruitful discussions.

Access to Document

10.1038/s41598-017-07733-4

https://repository.kaust.edu.sa/bitstream/10754/625345/1/s41598-017-07733-4.pdf

Cite this

@article{e4ae2b3f48ac40cd81262ea4a1508e03,

title = "Quantum Transport Through Tunable Molecular Diodes",

abstract = "Employing self-interaction corrected density functional theory combined with the non-equilibrium Green's function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications.",

author = "Obodo, {Tobechukwu Joshua} and Altynbek Murat and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). We thank I. Rungger for fruitful discussions.",

year = "2017",

month = aug,

day = "4",

doi = "10.1038/s41598-017-07733-4",

language = "English (US)",

volume = "7",

journal = "Scientific Reports",

issn = "2045-2322",

publisher = "Nature Research",

number = "1",

}

TY - JOUR

T1 - Quantum Transport Through Tunable Molecular Diodes

AU - Obodo, Tobechukwu Joshua

AU - Murat, Altynbek

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). We thank I. Rungger for fruitful discussions.

PY - 2017/8/4

Y1 - 2017/8/4

N2 - Employing self-interaction corrected density functional theory combined with the non-equilibrium Green's function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications.

AB - Employing self-interaction corrected density functional theory combined with the non-equilibrium Green's function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications.

UR - http://hdl.handle.net/10754/625345

UR - https://www.nature.com/articles/s41598-017-07733-4

UR - http://www.scopus.com/inward/record.url?scp=85026860220&partnerID=8YFLogxK

U2 - 10.1038/s41598-017-07733-4

DO - 10.1038/s41598-017-07733-4

M3 - Article

C2 - 28779146

SN - 2045-2322

VL - 7

JO - Scientific Reports

JF - Scientific Reports

IS - 1

ER -

Quantum Transport Through Tunable Molecular Diodes

Abstract

Bibliographical note

Access to Document

Other files and links

Fingerprint

Cite this