Engineering of graphene nanoribbon as a promising platform for detection of carbon-based molecules

• Published in: Chinese journal of physics (Taipei) 2022-06, Vol.77, p.534-543
• Main Authors: Nie, Changjiang, Wu, Boying, Wang, Hengxue
• Format: Article
• Language: English
• Subjects: Band structure; Density of states; Electron transport; Fano resonance; Graphene; Nanoribbon
• ISSN: 0577-9073
• DOI: 10.1016/j.cjph.2022.03.021

•When a molecule is physically adsorbed on GNR, a new pathway is created for BET.•The electron transport of GNR-H-X structures depends on the boundary surface of orbitals energy levels and the spatial orientation of the molecule.•ETD of each GNR-H-X structure is completely unique.•Differences in depth, location and width of the valleys in ETD of various GNR-H-X structures, make it possible to detect different molecules. In the last decade, the use of nanostructures for the detection of various molecules has attracted ever-increasing attention. It has been shown that due to the high sensitivity of Graphene nanoribbon (GNR), the detection of different molecules using this structure yields a high accuracy coefficient. This study aimed to investigate the applicability of GNR for detecting naphthalene, benzene, toluene and ethanol carbon-based molecules. To do this, we first separately placed the four mentioned molecules on a Graphene nanoribbon passivated with hydrogen atoms (GNR-H) and formed GNR-H-X structures, where X is the placed molecule. A first-principles theoretical study was performed to investigate the Density of states (DOS), band structure, and Electron transport diagrams (ETDs) of GNR-H-X structures, considering the presence of the Fano resonance phenomenon (FRP). It was found that the placing of molecules on GNR-X leads to a change in its ETD. By comparing the ETD of GNR-H-X structures with that of GNR-H, the placed molecules can be detected via their distinct type of bonds with the nanoribbon. [Display omitted]