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Effect of B and N doping on the negative differential resistance in molecular device

Fan Zhi-Qiang Xie Fang

Effect of B and N doping on the negative differential resistance in molecular device

Fan Zhi-Qiang, Xie Fang
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  • Received Date:  28 June 2011
  • Accepted Date:  05 April 2012
  • Published Online:  05 April 2012

Effect of B and N doping on the negative differential resistance in molecular device

  • 1. School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410004, Chian;
  • 2. School of Physics Science and Engineering Technology, Yichun University, Yichun 336000, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 11147188), the Scientific Research Fund of Hunan Provincial Education Department of China (Grant No. 11c0066), and the Key Discipline in Changsha University of Science and Technology.

Abstract: By using nonequilibrium Green's functions in combination with the density-functional theory, we investigate the effects of B and N doping on the transport properties in phenalenyl molecular device. The calculated results show that negative differential resistance behavior can be observed in phenalenyl molecular device where the device current can decrease with the base voltage increasing particularly in a bias voltage region, and the peak-to-valley current ratio reaches up to 5.12. The device current can be increased before 0.8 V when the molecular center atom is replaced by B or N atom. But, the negative differential resistance behavior can be weakened and the peak-to-valley current ratio can decrease to 3.83 and 3.61, respectively. The doping effects of B and N, which are induced by the difference in extranuclear electron number between them, can make the orbitals and corresponding transmission peaks move toward high or low energy to modulate the electronic transport ability and the negative differential resistance behavior of the device.

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