Abstract
In this article, a zigzag graphene nanoribbon (ZGNR)-based sensor was built utilizing the Atomistic ToolKit Virtual NanoLab (ATK-VNL), and used to detect nitric oxide (NO), nitrogen dioxide (NO2), and ammonia (NH3). The successful adsorption of these gases on the surface of the ZGNR was investigated using adsorption energy (Eads), adsorption distance (D), charge transfer (∆Q), density of states (DOS), and band structure. Among the three gases, the ZGNR showed the highest adsorption energy for NO with −0.273 eV, the smallest adsorption distance with 2.88 Å, and the highest charge transfer with −0.104 e. Moreover, the DOS results reflected a significant increase of the density at the Fermi level due to the improvement of ZGNR conductivity as a result of gas adsorption. The surface of ZGNR was then modified with an epoxy group (-O-) once, then with a hydroxyl group (-OH), and finally with both (-O-) and (-OH) groups in order to improve the adsorption capacity of ZGNR. The adsorption parameters of ZGNR were improved significantly after the modification. The highest adsorption energy was found for the case of ZGNR-O-OH-NO2 with −0.953 eV, while the highest charge transfer was found for the case of ZGNR-OH-NO with −0.146 e. Consequently, ZGNR-OH and ZGNR-O-OH can be considered as promising gas sensors for NO and NO2, respectively.
Highlights
Graphene-based nanomaterials (G-NMs) have been subjected to intensive investigations in recent years due to their remarkable properties and promising application for electronics [1,2,3,4]
The results show that the average C-C bond length of zigzag graphene nanoribbon (ZGNR) is
The adsorption of nitric oxide (NO), NO2, and NH3 gases on the surface of ZGNR was explored based on the adsorption energy, adsorption distance, charge transfer, band structure, and density of states (DOS)
Summary
Graphene-based nanomaterials (G-NMs) have been subjected to intensive investigations in recent years due to their remarkable properties and promising application for electronics [1,2,3,4]. It has been reported that graphene has some limitations in its sensing properties to some kinds of gas molecules such as CO, CO2 , CH4 , N2 , NO2 , NH3 , and H2 , affecting its usage for applications in the field of gas sensors [5,6,7,8]. These limitations can be solved either by functionalizing the surface of graphene or generating a G-NM which exhibits a tunable band gap that is referred to as a graphene nanoribbon (GNR) [9,10]. GNRs have been reported in different forms of devices for utilization as a gas sensor, including field-effect transistors (FETs), chemiresistors, and capacitance sensors, etc. [21,22]
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