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

Abstract

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.