物理化学学报 >> 2014, Vol. 30 >> Issue (1): 53-58.doi: 10.3866/PKU.WHXB201311081

理论与计算化学 上一篇    下一篇

碱金属原子掺杂BDC60分子中整流特性第一性原理研究

吴秋华1, 赵朋1, 刘德胜2   

  1. 1 济南大学物理科学与技术学院, 济南 250022;
    2 山东大学物理学院, 晶体材料国家重点实验室, 济南 250100
  • 收稿日期:2013-08-27 修回日期:2013-11-07 发布日期:2014-01-01
  • 通讯作者: 赵朋 E-mail:zhaopeng_sdu@sohu.com
  • 基金资助:

    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)和济南大学博士基金(XBS1004)资助项目

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

WU Qiu-Hua1, ZHAO Peng1, LIU De-Sheng2   

  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:2013-08-27 Revised:2013-11-07 Published:2014-01-01
  • Contact: ZHAO Peng E-mail:zhaopeng_sdu@sohu.com
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (11104115, 11374183), Science Foundation for Middle-Aged and Young Scientist of Shandong Province, China (BS2013DX36), and Doctoral Foundation of University of Jinan, China (XBS1004).

摘要:

利用第一性密度泛函理论和非平衡格林函数相结合的方法,研究了碱金属原子掺杂对BDC60 分子电子输运性质的影响. 计算结果表明,在极低偏压下碱金属掺杂的BDC60分子能够表现出非常优良的整流性能,同时也展示出显著的负微分电阻行为. 根据透射谱和前线分子轨道及其空间分布随外加偏压的变化等方面的分析,系统地讨论了整流以及负微分电阻行为产生的内在机理. 我们的研究有助于BDC60 分子在未来低偏压整流和负微分电阻分子器件中的应用.

关键词: 密度泛函理论, 非平衡格林函数, 整流, 负微分电阻, 电子输运

Abstract:

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 good 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.

Key words: Density functional theory, Non-equilibrium Green’s function, Rectifying, Negative differential resistance, Electronic transport

MSC2000: 

  • O641