Abstract
Layered materials, such as graphene, have attracted increasing interests since they can be extensively used in gas sensors, spintronic devices, and transparent electrodes. Although larger size of graphene sheets has been fabricated, in reality, the existence of the defects in layered materials is almost inevitable during the manufacturing process. Here, we performed the state-of-the-art density-functional theory calculations to study the interactions between CO molecule and the pristine and defective graphene layers, with the aim of designing a CO gas sensor with higher sensitivity. The van der Waals interactions predominate the binding between the CO gas and the sensor, and also significantly enhance the stability of the system. The defective graphene strongly interacts with CO, and thus enhances the sensitivity of the graphene and further tunes the electronic and magnetic properties of the entire system. Our computed results clearly demonstrate that the defective graphene could be a good sensor for gas molecules.
Highlights
Carbon-based materials, such as nanotubes and graphene, are widely accepted as a good sensor to monitor small gas molecules, such as CO, NO, NO2, and NH3 molecules [1,2,3,4,5,6,7,8,9]
The detection of the CO molecule to prevent poisoning is of vital importance, due to the fact that CO is colorless, tasteless, and odorless, but toxic and flammable
One could conclude that the GGA-PBE method tends to underestimate the adsorption energy and overestimate the adsorption distance, confirming the essential role of van der Waals (vdW) interactions in these systems
Summary
Carbon-based materials, such as nanotubes and graphene, are widely accepted as a good sensor to monitor small gas molecules, such as CO, NO, NO2, and NH3 molecules [1,2,3,4,5,6,7,8,9]. Carbon nanotubes were often used as building blocks in gas sensors, which is capable of effectively monitoring extremely low concentrations of gases [10,11,12,13]. Since fabrication in 2004 by Novoselov et al [14], graphene, the two-dimensional material, has attracted increasing interests as a gas sensor, thanks to its huge specific surface area, good electrical conductivity, stable chemical performance, high Young’s modulus, and excellent optical performance [3, 8, 15,16,17]. Efforts are being undertaken to enhance the performance of gas sensor, many challenges remain in the field, such as the low binding energy, low sensitivity, and bad selectivity
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
