Effect of symmetry on electronic properties of nano devices

,
Vijay Kr Lamba , O. P. Garg, Anju, and Aditi

Citation: 1665, 110002 (2015); doi: 10.1063/1.4918058

View online: http://dx.doi.org/10.1063/1.4918058
View Table of Contents: http://aip.scitation.org/toc/apc/1665/1
Published by the American Institute of Physics
 Effect of Symmetry on Electronic Properties of Nano
Devices
Vijay Kr Lamba1,*, O.P. Garg2, Anju1 and Aditi1
1
Global College of Engineering & Technology, Khanpur Khui, Punjab-140117, India
2
RKSD College, Ambala Road, Kaithal-136027, India
*
E-mail: lamba_vj@hotmail.com

Abstract. Nano devices are a promising candidate for new technology nowadays. Great effort has been devoted
recently to understand the charge transport at the interfaces in nano junctions and the role of the symmetry in the
transport properties of molecular junctions. However, these studies have been largely based on the analysis of the low-
bias conductance, which does not allow elucidating the exact influence of the symmetry in both the electronic structure
and transport characteristics of the interfaces. In this work we present a theoretical study of the transport properties, and
how conductance changes with symmetry. Herein, we investigate a di-thiol benzene (DTB) single-molecule system in
which sulphur group from the molecule are anchored to two facing gold electrodes. We have performed first principles
calculations of the transport properties of these molecules using a combination of density functional theory and non-
equilibrium Green's function techniques. Our computational results show that for the asymmetric models, the onset of
the larger current occurs at current and conductance in the negative bias regime than that in the positive bias regime, and
with ΔL increasing the conductance peak shifts towards the lower negative bias so that the I(G)-V curves behave more
asymmetric. Further with variation of electrode surface we found that coupling constant for coned shaped electrode is
less as compared to 2X2, and 3X3 atom electrodes, so there will be lower potential barrier for canonical electrode in
comparison to that of others.
Keywords: Nano-Junctions, NEGF, Anchors Group, Symmetry.
PACS: 61.46.Km, 73.63.Rt, 81.05.U-, 85.65.+h, 72.80.Le

INTRODUCTION
Device scaling poses new challenges to the
semiconductor industry. For each new device
generation, with a move of one scale to down scale at
the nanometer length important quantum effects and
the materials which were working well in previous
device generations do not perform properly, so new
materials needs to be introduced.[1-3] Eventually, not
only the materials but also the basic device operation
principles and geometries need to be revised. In this
paper we focus on the effect of interface & the role of
symmetry charge transport in a molecular device. We
designed asymmetric junctions by two methods i.e. in
first case we applied force to one of the two
contacts/interface and in another case we modified one
of the contact with different morphology of electrode.
Experimental works by various groups have provided
additional insights into the theoretical results and
charge transport mechanisms.[4-7] The calculations
have been performed on a single workstation.
COMPUTATIONAL METHOD
Our system is consisting of molecule (DTB),
bridged between the two metallic (Au) electrodes, with
orientation [111]. For simplicity, the system was
divided into two discrete subspaces, electrodes and
central cluster (Fig. 1). The central cluster, which is
known as an extended molecule, consists of a
molecule in addition to three layers of gold surface
atoms of two electrodes. Geometry optimizations were
performed with the Gaussian-03 program package.[8]
The quantum mechanical first-principles transport
calculations for a two-probe system we present are
performed using the nonequilibrium Green’s function
method combined with the density functional theory
(NEGF/DFT) as implemented in latest version of the
SIESTA code.[9-11] In our calculations, the
generalized gradient approximation (GGA) schemes
are used with Perdew–Burke–Ernzerhof (PBE)
correlation function.

Solid State Physics

AIP Conf. Proc. 1665, 110002-1–110002-3; doi: 10.1063/1.4918058
© 2015 AIP Publishing LLC 978-0-7354-1310-8/$30.00

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 RESULTS & DISCUSSIONS
Fig 1: Asymmetric DTB Junction
By stretching Au-S bond on one of the two
contacts i.e., stretching S-Au bond by ΔL1 = 0.5 nm,
ΔL2 = 1.0 nm, and ΔL3= 1.5 at the right contact. From
I-V & G-V characteristics curve we found that for the
symmetric contact case curves are symmetric with
respect to voltage inversion. As ΔL increases, the
deviations of I-V and G-V characteristics from that of
the symmetric contact case are significant.
Fig 2: Conductance-Voltage for asymmetric junction
Fig 3: Current-Voltage for asymmetric junction.
Fig 4: Conductance-Voltage for asymmetric junction
From figure 2, 3, & 4 we concludes that
1. for the asymmetric models, the onset of the larger
current occurs at current and conductance in the
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negative bias regime than that in the positive bias
regime, and
2. with ΔL increasing the conductance peak shifts
towards the lower negative bias so that the I(G)-V
curves behave more asymmetric
It means that for the asymmetric contact
investigated here, there appear higher potential barrier
on the right contact due to the stretching of Au-S bond,
and Ag-Au electrode arrangement, and lower potential
barrier on the left contact and reverse in case of Au-
Graphene electrode. Under the negative bias, the
electrons are easier to inject from the left electrode
into molecule through the lower potential barrier on
left contact and are more difficult to transfer from the
molecule to the right electrode through the higher
potential barrier on the right contact, so the net result
is the charging of molecule. Under the positive bias,
the process is just the opposite, resulting in the deficit
of electrons in molecule. Such a change of charge
distribution in molecule affects the potential function
and thus the wave function and the current. Namely,
under the negative bias, the charging (charging energy)
in molecule moves the HOMO up with respect to the
Fermi level Ef, whereas under the positive bias, the
deficit of electrons in molecule moves the HOMO
down. The HOMO is closer to μR under the negative
bias as compared with the energy separation between
the HOMO and μL under the corresponding positive
bias, leading to the earlier onset of the larger current
and hence the appearance of conductance peak at
lower negative bias.
Fig 5: Conductance-Voltage for symmetric junction
From fig 5 we found that Coupling constant for coned
shaped electrode is less as compared to 2X2, and 3X3
atom electrodes, so there will be lower potential
barrier for canonical electrode in comparison to that of
others, hence we obtained such G-V curves.
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