Molecular rectification in triangularly shaped graphene nanoribbons.
We present a theoretical study of electron transport in tailored zigzag graphene nanoribbons (ZGNRs) with triangular structure using density functional theory together with the nonequilibrium Green's function formalism. We find significant rectification with a favorite electron transfer direction from the vertex to the right edge. The triangular ZGNR connecting to the electrode with one thiol group at each terminal shows an average rectification ratio of 8.4 over the bias range from -1.0 to 1.0 V. This asymmetric electron transport property originates from nearly zero band gap of triangular ZGNR under negative bias, whereas a band gap opens under positive bias. When the molecule is connected to the electrode by multithiol groups, the current is enhanced due to strong interfacial coupling; however, the rectification ratio decreases. The simulation results indicate that the unique electronic states of triangular ZGNR are responsible for rectification, rather than the asymmetric anchoring groups.
Key Laboratory of Analytical Chemistry for Life Science, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, People's Republic of China.
Hongmei
H
Liu
Hongbo
H
Wang
Jianwei
J
Zhao
Manabu
M
Kiguchi