Reconstructed graphene nanoribbon as a sensor for nitrogen based molecules

摘要: The usage of reconstructed zigzag graphene nanoribbon (RZGNR) as a sensor for nitrogen based chemicals is being analyzed. principle sensing on reaction atom with the edge RZGNR, which causes measurable change in electrical properties nanoribbon. In order to characterize RZGNR sensor, mechanisms an ammonia molecule (NH3) are analyzed detail by using ab initio and DFT calculations. Ammonia reacts via two stage reaction. first represents rate limiting step entire produces intermediate. intermediate undergoes proton transfer second form energetically stable product. negative differential resistance (NDR) behavior was noticed our model RZGNR. Upon NH3 molecule, electronic significantly modified observed NDR disappears. Present findings show that adsorption guest can be sensed current passing through ribbons.