First-Principles Investigation on Interaction of NH3 Gas on a Silicene Nanosheet Molecular Device

By Applying Nonequilibrium Green’s Function Formalism Combined First-Principles Density Functional Theory, we Investigate the Electronic Transport Properties of Thiophene and Furan Molecules with Different Quantum Length. 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 Results Show that the Transport Behaviors Are Determined by the Distinct Electronic Structures of the Molecular Compounds. the Length Dependence of Molecular Conductance Exhibits its Diversity for Different Molecules.

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Germanene nanotube electroresistive molecular device for detection of NO2 and SO2 gas molecules: a first-principles investigation

Journal of Computational Electronics ◽

10.1007/s10825-018-1283-9 ◽

2018 ◽

Vol 18 (1) ◽

pp. 308-318 ◽

Cited By ~ 16

Author(s):

P. Snehha ◽

V. Nagarajan ◽

R. Chandiramouli

Keyword(s):

First Principles ◽

Molecular Device ◽

Gas Molecules ◽

So2 Gas

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First-principles investigation on transport properties of $$\hbox {Zn}_{2}\hbox {SnO}_{4}$$ Zn 2 SnO 4 molecular device and response toward $$\hbox {NO}_{2}$$ NO 2 gas molecules

Journal of Computational Electronics ◽

10.1007/s10825-017-1047-y ◽

2017 ◽

Vol 17 (1) ◽

pp. 1-8 ◽

Cited By ~ 6

Author(s):

V. Nagarajan ◽

G. Dhivya ◽

R. Chandiramouli

Keyword(s):

Transport Properties ◽

First Principles ◽

Molecular Device ◽

Gas Molecules

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A first-principles study of transport properties of a gallium arsenide nanoribbon-based molecular device

Materials Science in Semiconductor Processing ◽

10.1016/j.mssp.2015.02.076 ◽

2015 ◽

Vol 35 ◽

pp. 109-114 ◽

Cited By ~ 8

Author(s):

R. Chandiramouli

Keyword(s):

Gallium Arsenide ◽

Transport Properties ◽

First Principles ◽

Molecular Device ◽

First Principles Study

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Large negative differential resistance in a molecular device with asymmetric contact geometries: A first-principles study

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2011.04.020 ◽

2011 ◽

Vol 43 (8) ◽

pp. 1518-1521 ◽

Cited By ~ 26

Author(s):

Cai-Juan Xia ◽

De-Sheng Liu ◽

Han-Chen Liu ◽

Xue-Jun Zhai

Keyword(s):

First Principles ◽

Negative Differential Resistance ◽

Differential Resistance ◽

Molecular Device ◽

First Principles Study ◽

Asymmetric Contact

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First principles transport study of molecular device

10.5353/th_b5089955 ◽

2012 ◽

Author(s):

Lei Zhang

Keyword(s):

First Principles ◽

Molecular Device ◽

Transport Study

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An Ab Initio Study on Negative Differential Resistance in Pyrrole Trimer Molecular Device

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.152-153.931 ◽

2010 ◽

Vol 152-153 ◽

pp. 931-934

Author(s):

Cai Juan Xia ◽

Han Chen Liu ◽

Qiu Ping Wang

Keyword(s):

Electronic Transport ◽

First Principles ◽

Negative Differential Resistance ◽

Density Functional ◽

Differential Resistance ◽

Resonance Peak ◽

Molecular Device ◽

Transmission Resonance ◽

Functional Theory ◽

Theoretical Results

The electronic transport properties of pyrrole trimer sandwiched between two electrodes are investigated by using nonequilibrium Green’s function formalism combined first-principles density functional theory. Theoretical results show that the system manifests negative differential resistance (NDR) behavior. A detailed analysis of the origin of negative differential resistance has been given by observing the shift in transmission resonance peak across the bias window with varying bias voltage.

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