Citation: WU Qiu-Hua, ZHAO Peng, LIU De-Sheng. First-Principles Study of the Rectifying Properties of the Alkali-Metal-Atom-Doped BDC60 Molecule[J]. Acta Physico-Chimica Sinica, ;2014, 30(1): 53-58. doi: 10.3866/PKU.WHXB201311081 shu

First-Principles Study of the Rectifying Properties of the Alkali-Metal-Atom-Doped BDC60 Molecule

1.
1 School of Physics and Technology, University of Jinan, Jinan 250022, P. R. China;
2 State Key Laboratory of Crystal Materials, School of Physics, Shandong University, Jinan 250100, P. R. China

Received Date: 27 August 2013
Available Online: 8 November 2013
Fund Project: 国家自然科学基金(11104115，11374183)，山东省优秀中青年科学家科研奖励基金(BS2013DX36) (11104115，11374183)，山东省优秀中青年科学家科研奖励基金(BS2013DX36)济南大学博士基金(XBS1004)资助项目 (XBS1004)

We investigated the effect of alkali-metal-atom doping on the electronic transport properties of BDC60 molecules, using a combination of first-principles density-functional theory and the non-equilibrium Green's function. Our calculation results show that alkali-metal-atom-doped BDC60 molecules exhibit od rectifying and negative differential resistance behaviors at very low bias. The intrinsic mechanisms for these phenomena are discussed systematically in terms of the transmission spectra and frontier molecular orbitals, as well as their spatial distributions under various external applied biases. Our study will help in developing future applications of BDC60 molecules in low-bias rectifying and negative differential resistance molecular devices.
- Density functional theory,
- Non-equilibrium Green’s function,
- Rectifying,
- Negative differential resistance,
- Electronic transport
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