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Non-equilibrium tunneling through Au–C20–Au molecular bridge using density functional theory–non-equilibrium Green function approach

Published online by Cambridge University Press:  10 May 2016

Milanpreet Kaur Open the ORCID record for Milanpreet Kaur [Opens in a new window] ,
Ravinder Singh Sawhney  and
Derick Engles
Milanpreet Kaur*
Affiliation:
Department of Electronics Technology, Guru Nanak Dev University, Amritsar, Punjab-143005, India
Ravinder Singh Sawhney*
Affiliation:
Department of Electronics Technology, Guru Nanak Dev University, Amritsar, Punjab-143005, India
Derick Engles*
Affiliation:
Department of Electronics Technology, Guru Nanak Dev University, Amritsar, Punjab-143005, India
*
a)Address all correspondence to these authors. e-mail: mkb1313@yahoo.com
b)e-mail: sawhney_gndu@hotmail.com
c)e-mail: englesderick@gmail.com
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Abstract

In this paper, we determine the electronic transport properties of Au–C20–Au molecular system under finite bias voltage using the non-equilibrium Green function and the density functional theory, along its localized pseudo atomic orbitals. Our aim is to peruse the various nanometer-scale transport properties and eventually predict the overall quantum transport behavior of this organic mesoscopic system. We investigate the density of states, transmission spectrum, molecular orbitals, current–voltage characteristics, rectification ratio, and differential conductance characteristics at discrete bias voltages to get the insight about various transport phenomena. The observed results elucidate that the quantum tunneling causes the electron transport in this molecular bridge and becomes prominent due to strong mechanical interactive coupling between the molecule and the electrodes having low HOMO–LUMO (highest occupied molecular orbital–lowest unoccupied molecular orbital) gap of 0.55 eV. We conclude that Au–C20–Au device exhibited metallic nature forming the current coulomb staircase with transition points at ±1 V and the quantum conductance of order 2G0 at low bias voltages.

Keywords

density functional theorynon-equilibrium Green's functiondensity of statesmolecular orbitalHOMO–LUMO gap
Type
Articles
Information
Journal of Materials Research , Volume 31 , Issue 14 , 28 July 2016 , pp. 2025 - 2034
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Copyright
Copyright © Materials Research Society 2016 

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Footnotes

Contributing Editor: Jürgen Eckert

References

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