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Rectifying properties of a boron/nitrogen-doped C131-based molecular junction: A first-principles study |
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| Authors: | P. Zhao D.S. Liu M. Yuan |
| Affiliation: | a School of Physics, University of Jinan, Jinan 250022, China b School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China c Department of Physics, Jining University, Qufu 273155, China |
| Abstract: | Using first-principles density functional theory and non-equilibrium Green′s function formalism for quantum transport calculation, we have investigated the electronic transport properties of the boron/nitrogen-doped C131-based molecular junction. Our results show that an obvious rectifying behavior is observed. Moreover, the rectifying performance can be tuned by adjusting the doping sites. The mechanism for the rectifying phenomenon is suggested. The present findings could be helpful for the application of the C131 molecule in the field of single molecular devices or nanometer electronics. |
| Keywords: | Fullerene Non-equilibrium Green&prime s function Electronic transport Rectifying |
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