Effect of Metallic Electrodes Ensemble on Charge Transport Characteristics of Cytosine Based Molecular Devices

The charge transport through molecular devices using an ensemble of metal electrodes having nucleobase cytosine as the central molecule has been envisaged using a combination of semi-empirical Extended Huckel Theory and Non Equilibrium Green Function (NEGF). FFT-2D computational approach has been effectively applied to elucidate the electron transport characteristics of these molecular devices under both equilibrium as well as non-equilibrium states. The charge transport parameters viz. Device Density of States, Transmission Spectrum, I–V curve, G–V curve and HOMO-LUMO Gap are measured to exhibit the charge transport properties. By comparing the obtained quantum transport properties, we observe that silver remains the best choice among the three electrode materials under study as the molecular device with the silver electrodes exhibits the lower HOMO-LUMO Gap with increased current and conductance for the higher bias voltages in contrast to the other two configurations which show comparatively higher value of HOMO-LUMO Gap. Hence, the molecular device with the silver electrodes has greater possibility of getting utilized as a switch in DNA based nano-electronics applications.

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Distinctive electronic transport in pyridine-based devices with narrow graphene nanoribbon electrodes

RSC Advances ◽

10.1039/c7ra09552j ◽

2017 ◽

Vol 7 (85) ◽

pp. 53696-53705 ◽

Cited By ~ 4

Author(s):

Jie Li ◽

Yunrui Duan ◽

Yi Zhou ◽

Tao Li ◽

Zhenyang Zhao ◽

...

Keyword(s):

Electron Transport ◽

Transport Properties ◽

Electronic Transport ◽

Graphene Nanoribbon ◽

Molecular Devices ◽

Electron Transport Properties ◽

Non Equilibrium

Two kinds of pyridine-based molecular devices with the same narrow ZGNR electrodes show different and distinctive non-equilibrium electron transport properties.

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To delve about the charge transport properties of p-block elements doped M@B40(M = Al, Si, P, S) molecular device

2017 8th International Conference on Computing, Communication and Networking Technologies (ICCCNT) ◽

10.1109/icccnt.2017.8203969 ◽

2017 ◽

Cited By ~ 1

Author(s):

Jupinder Kaur ◽

Rupendeep Kaur

Keyword(s):

Charge Transport ◽

Transport Properties ◽

Molecular Device

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Tunable conductance and spin filtering in twisted bilayer copper phthalocyanine molecular devices

Nanoscale Advances ◽

10.1039/d0na01079k ◽

2021 ◽

Author(s):

Jianhua Liu ◽

kun luo ◽

Kailiang Huang ◽

bing sun ◽

Shengli Zhang ◽

...

Keyword(s):

Transport Properties ◽

Quantum Transport ◽

Copper Phthalocyanine ◽

Graphene Nanoribbons ◽

Bottom Layer ◽

Molecular Devices ◽

Molecular Device ◽

Spin Filtering

We investigate theoretically the quantum transport properties of a twisted bilayer copper phthalocyanine (CuPc) molecular device, in which the bottom layer CuPc molecule is connected to V-shaped zigzag-edged graphene nanoribbons...

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EFFECT OF TORSION ANGLE ON THE RECTIFYING PERFORMANCE IN THE DONOR-BRIDGE-ACCEPTOR SINGLE MOLECULAR DEVICE

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633612500496 ◽

2012 ◽

Vol 11 (04) ◽

pp. 735-743 ◽

Cited By ~ 5

Author(s):

CAI-JUAN XIA ◽

YING-TANG ZHANG ◽

DE-SHENG LIU

Keyword(s):

Electronic Transport ◽

First Principles ◽

Torsion Angle ◽

Density Functional ◽

Coupling Effect ◽

Molecular Devices ◽

Molecular Device ◽

Functional Theory ◽

Homo Lumo ◽

Theoretical Results

By applying nonequilibrium Green's function formalism combined with first-principles density functional theory, we investigate the effect of torsion angle on the rectifying performance in the donor-bridge-acceptor single molecular device. The influence of HOMO–LUMO gaps and the spatial distributions of molecular orbitals on the electronic transport through the molecular device are discussed in detail. The theoretical results show that the torsion angle plays an important role in the rectifying behavior of such devices. By changing the torsion angle, namely changing the magnitude of the intermolecular coupling effect, a different rectifying behavior can be observed in these systems. The results can provide fundamental guidelines for the design of functional molecular devices to a certain extent.

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Modeling the Charge Transport in Graphene Nano Ribbon Interfaces for Nano Scale Electronic Devices

Journal of Multiscale Modelling ◽

10.1142/s1756973714500036 ◽

2015 ◽

Vol 06 (01) ◽

pp. 1450003

Author(s):

Ravinder Kumar ◽

Derick Engles

Keyword(s):

Charge Transport ◽

Electronic Devices ◽

Research Work ◽

Channel Length ◽

Electronic Charge ◽

Transport Parameters ◽

Nano Scale ◽

Metal Semiconductor Metal ◽

Semi Empirical ◽

Non Equilibrium

In this research work we have modeled, simulated and compared the electronic charge transport for Metal-Semiconductor-Metal interfaces of Graphene Nano Ribbons (GNR) with different geometries using First-Principle calculations and Non-Equilibrium Green's Function (NEGF) method. We modeled junctions of Armchair GNR strip sandwiched between two Zigzag strips with (Z-A-Z) and Zigzag GNR strip sandwiched between two Armchair strips with (A-Z-A) using semi-empirical Extended Huckle Theory (EHT) within the framework of Non-Equilibrium Green Function (NEGF). I-V characteristics of the interfaces were visualized for various transport parameters. The distinct changes in conductance and I-V curves reported as the Width across layers, Channel length (Central part) was varied at different bias voltages from -1V to 1 V with steps of 0.25 V. From the simulated results we observed that the conductance through A-Z-A graphene junction is in the range of 10-13 Siemens whereas the conductance through Z-A-Z graphene junction is in the range of 10-5 Siemens. These suggested conductance controlled mechanisms for the charge transport in the graphene interfaces with different geometries is important for the design of graphene based nano scale electronic devices like Graphene FETs, Sensors.

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Charge-transport properties of 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone: tight-packing induced molecular `hardening'

IUCrJ ◽

10.1107/s2052252517010685 ◽

2017 ◽

Vol 4 (5) ◽

pp. 695-699 ◽

Cited By ~ 4

Author(s):

Huipeng Ma ◽

Shuo Chai ◽

Dengyi Chen ◽

Jin-Dou Huang

Keyword(s):

Charge Transport ◽

Transport Properties ◽

Crystal Packing ◽

Reorganization Energy ◽

Polymeric Materials ◽

Hole Mobility ◽

Molecular Packing ◽

Transport Parameters ◽

Calculation Results ◽

Hopping Models

Based on first-principles calculations, the relationship between molecular packing and charge-transport parameters has been investigated and analysed in detail. It is found that the crystal packing forces in the flexible organic molecule 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone (A) can apparently overcome the dynamic intramolecular rotations and the intramolecular steric repulsion, effectively enhancing the molecular rigidity and decreasing the internal reorganization energy. The conducting properties ofAhave also been simulated within the framework of hopping models, and the calculation results show that the intrinsic electron mobility inAis much higher than the corresponding intrinsic hole mobility. These theoretical investigations provide guidance for the efficient and targeted control of the molecular packing and charge-transport properties of organic small-molecule semiconductors and conjugated polymeric materials.

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The supramolecular structure and van der Waals interactions affect the electronic structure of ferrocenyl-alkanethiolate SAMs on gold and silver electrodes

Nanoscale Advances ◽

10.1039/c9na00107g ◽

2019 ◽

Vol 1 (5) ◽

pp. 1991-2002 ◽

Cited By ~ 4

Author(s):

Liang Cao ◽

Li Yuan ◽

Ming Yang ◽

Nisachol Nerngchamnong ◽

Damien Thompson ◽

...

Keyword(s):

Electronic Structure ◽

Charge Transport ◽

Transport Properties ◽

Structural Properties ◽

Supramolecular Structure ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

Silver Electrodes ◽

The Way

Understanding the influence of structural properties on the electronic structure will pave the way for optimization of charge transport properties of SAM devices.

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