Transport properties of graphene nanoribbon-based molecular devices

✍ Scribed by Zongling Ding; Jun Jiang; Huaizhong Xing; Haibo Shu; Ruibin Dong; Xiaoshuang Chen; Wei Lu

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 869 KB
• Volume: 32
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21676

✦ Synopsis

Abstract

The electronic and transport properties of an edge‐modified prototype graphene nanoribbon (GNR) slice are investigated using density functional theory and Green's function theory. Two decorating functional group pairs are considered, such as hydrogen‐hydrogen and NH~2~‐NO~2~ with NO~2~ and NH~2~ serving as a donor and an acceptor, respectively. The molecular junctions consist of carbon‐based GNR slices sandwiched between Au electrodes. Nonlinear I‐V curves and quantum conductance have been found in all the junctions. With increasing the source‐drain bias, the enhancement of conductance is quantized. Several key factors determining the transport properties such as the electron transmission probabilities, the density of states, and the component of Frontier molecular orbitals have been discussed in detail. It has been shown that the transport properties are sensitive to the edge type of carbon atoms. We have also found that the accepter‐donor functional pairs can cause orders of magnitude changes of the conductance in the junctions. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011