Hybrid 2D nanodevices (graphene/h-BN): selecting NOx gas through the device interface. Issue 15 (25th March 2019)

• Record Type: Journal Article
• Authors: de Souza, Fabio A. L.; Sivaraman, Ganesh; Hertkorn, Jens; Amorim, Rodrigo G.; Fyta, Maria; Scopel, Wanderlã L.
• Is Part Of: Journal of materials chemistry. Volume 7:Issue 15(2019)
• Page Start: 8905
• Page End: 8911
• Publication Date: 2019-03-25
• Subjects: Materials -- Research -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental sciences -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c9ta00674e
• Languages: English
• ISSNs: 2050-7488

Abstract

Abstract : Recent experiments demonstrated a highly controlled synthesis of in-plane graphene/hexagonal boron nitride heterostructures, thereby paving the way for the development of a new category of hybrid 2D nanodevices with different interfaces. Abstract : Recent experiments demonstrated a highly controlled synthesis of in-plane graphene/hexagonal boron nitride heterostructures, thereby paving the way for the development of a new category of hybrid 2D nanodevices with different interfaces. Herein, by employing a combination of density functional theory (DFT) and the non-equilibrium Green's function formalism (NEGF), the gas sensor capability of G-hBN, containing two different interfaces is assessed by exposing it to NO, NO2, NH3, and CO2 gas molecules. Our results show that the strongest interaction occurs between NO x molecules and G-hBN; meanwhile, NO and NO2 molecules are more reactive in the interface regions than the pristine ones. In addition, the electron transport properties reveal that for a distinct two-port voltage applied, the gas molecule NO (NO2 ) can be detected by large changes in the conductance and CO2 (NH3 ) has insignificant signal conductance, leading to selectivity for the gas. The proposed device is a great potential candidate to be applied as a NO x gas selector through a 2D nanodevice interface.