Adsorption of gas molecules on a C3N monolayer and the implications for NO2 sensors

Zijia Zhao, Yongliang Yong, Song Hu, Caitao Li, Yanmin Kuang
2019 AIP Advances  
Recent reports have raised exciting prospects for the use of C 3 N monolayers exhibiting excellent adsorptive properties in nanodevice applications. In this study, we carried out first-principle calculations to investigate the adsorption of NO 2 , NO, CO, HCN, NH 3 , CO 2 , H 2 , N 2 , CH 4 , H 2 O, O 2 , and N 2 O gas molecules on a C 3 N monolayer as well as its potential applications in gas sensor devices. Our results reveal that the chemisorption of NO 2 can significantly influence the
more » ... ronic properties of the C 3 N monolayer (e.g., changing semiconducting behavior to conducting behavior). In contrast, physisorption of the other gas molecules had little effect on the electronic properties of the C 3 N monolayer. These results suggest that the C 3 N monolayer is much more sensitive and selective to NO 2 than to the other gases. The recovery time of NO 2 at T = 300 K is only 0.62 s. Moreover, the optical properties of the C 3 N monolayer can be modified as a result of the adsorption of different molecules, especially the NO 2 molecule. Thus, the C 3 N monolayer is a promising and desirable candidate for use as a suitable material in gas sensors for NO 2 detection.
doi:10.1063/1.5128803 fatcat:ewak47jvvfdrbhrxfyacoukbje