First-principles investigation on transport properties of Zn2SnO4 molecular device and response toward NO2 gas molecules

The transport properties of a Zn 2 SnO 4 device along with adsorption properties of NO 2 gas molecules on Zn 2 SnO 4 (ZTO) molecular devices are investigated with density functional theory using the non-equilibrium Green’s function technique. The transmission spectrum and device density of states sp...

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Bibliographic Details
Published in:Journal of computational electronics 2018-03, Vol.17 (1), p.1-8
Main Authors: Nagarajan, V., Dhivya, G., Chandiramouli, R.
Format: Article
Language:English
Subjects:
Adsorption
Current voltage characteristics
Density functional theory
Electrical Engineering
Electrodes
Electrons
Energy
Energy levels
Engineering
Ethanol
First principles
Green's functions
Investigations
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mechanical Engineering
Molecular orbitals
Nanoparticles
Nitrogen dioxide
Optical and Electronic Materials
Point defects
Theoretical
Thin films
Transport properties
VOCs
Volatile organic compounds
Zinc stannate
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Summary:The transport properties of a Zn 2 SnO 4 device along with adsorption properties of NO 2 gas molecules on Zn 2 SnO 4 (ZTO) molecular devices are investigated with density functional theory using the non-equilibrium Green’s function technique. The transmission spectrum and device density of states spectrum confirm the changes in HOMO–LUMO energy level due to transfer of electrons between the ZTO-based material and the NO 2 molecules. I – V characteristics demonstrate the variation in the current upon adsorption of NO 2 gas molecules on the ZTO device. The findings of the present study clearly suggest that ZTO molecular devices can be used to detect NO 2 gas molecules in the trace level.
ISSN:1569-8025
1572-8137
DOI:10.1007/s10825-017-1047-y