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Individual Gas Molecules Detection Using Zinc Oxide–Graphene Hybrid Nanosensor: A DFT Study

1
Department of Electrical and Computer Engineering, Florida International University, Miami, FL 33174, USA
2
Department of Mechanical and Materials Engineering, Florida International University, Miami, FL 33174, USA
*
Author to whom correspondence should be addressed.
Received: 26 June 2018 / Revised: 1 August 2018 / Accepted: 4 August 2018 / Published: 9 August 2018
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Abstract

Surface modification is a reliable method to enhance the sensing properties of pristine graphene by increasing active sites on its surface. Herein, we investigate the interactions of the gas molecules such as NH3, NO, NO2, H2O, and H2S with a zinc oxide (ZnO)–graphene hybrid nanostructure. Using first-principles density functional theory (DFT), the effects of gas adsorption on the electronic and transport properties of the sensor are examined. The computations show that the sensitivity of the pristine graphene to the above gas molecules is considerably improved after hybridization with zinc oxide. The sensor shows low sensitivity to the NH3 and H2O because of the hydrogen-bonding interactions between the gas molecules and the sensor. Owing to observable alterations in the conductance, large charge transfer, and high adsorption energy; the sensor possesses extraordinary potential for NO and NO2 detection. Interestingly, the H2S gas is totally dissociated through the adsorption process, and a large number of electrons are transferred from the molecule to the sensor, resulting in a substantial change in the conductance of the sensor. As a result, the ZnO–graphene nanosensor might be an auspicious catalyst for H2S dissociation. Our findings open new doors for environment and energy research applications at the nanoscale. View Full-Text
Keywords: graphene; zinc oxide; ZnO; sensor; NH3; NO; NO2; H2S; adsorption; density functional theory (DFT) graphene; zinc oxide; ZnO; sensor; NH3; NO; NO2; H2S; adsorption; density functional theory (DFT)
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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MDPI and ACS Style

Torres, I.; Mehdi Aghaei, S.; Rabiei Baboukani, A.; Wang, C.; Bhansali, S. Individual Gas Molecules Detection Using Zinc Oxide–Graphene Hybrid Nanosensor: A DFT Study. C 2018, 4, 44.

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