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Au-Si60-Au分子结电子输运性质的理论计算

柳福提 程艳 陈向荣 程晓洪 曾志强

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Au-Si60-Au分子结电子输运性质的理论计算

柳福提, 程艳, 陈向荣, 程晓洪, 曾志强

Theoretical calculation of electron transport properties of the Au-Si60-Au molecular junctions

Liu Fu-Ti, Cheng Yan, Chen Xiang-Rong, Cheng Xiao-Hong, Zeng Zhi-Qiang
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  • 运用密度泛函理论对Si60团簇的结构进行几何优化,得到基态结构是一个直径为1.131 nm,平均键长为0.239 nm,分子最低未占据轨道与最高占据轨道能量差即能隙值为0.72 eV,具有C1点群的空心笼状结构. 然后把它与两半无限的Au(100)-44电极相连构成Au-Si60-Au三明治结构分子结点,运用密度泛函理论结合非平衡格林函数的方法对其电子输运性质进行了第一性原理计算. 当两电极的距离为1.74 nm时,分子结点的平衡电导为1.93 G0 (G0=2e2/h),然后在-2.02.0 V的电压范围内,计算了不同电压下的电导与电流,得到其Ⅰ-Ⅴ曲线成近线性关系,从分子前线轨道与透射谱分析了Si60分子的电子输运特性,讨论了电荷转移量与电导之间的关系.
    The ground structure of Si60 clusters, which was obtained by optimization when using the density functional theory method, is a fullerene structure with C1 point group, a diameter 1.131 nm, the average bond length 0.239 nm, and the difference between the energies of the lowest unoccupied molecular orbital and the highest occupied molecular orbital is 0.72 eV. A Si60 cluster with optimized structure is sandwiched between two semi-infinite Au(100)-44 electrodes, and the Au-Si60-Au molecular junctions is constructed, whose electron transport properties is investigated with a combination of density functional theory and non-equilibrium Green's function method. When the distance between the two electrodes is 1.74 nm, the equilibrium conductance of the junctions is 1.93 G0 (G0=2e2/h). In the range of voltage from -2.02.0 V, we have calculated the current and conductance under different voltages, and find that the Ⅰ-Ⅴ curve of the junctions show linear characteristics. We also analyze the properties of transport from transmission and frontier molecular orbitals, and discuss the relationship of transfer charge with conductance.
    • 基金项目: 国家自然科学基金(批准号:11174214,11204192)、四川省教育厅科研基金(批准号:13ZB0207)和宜宾学院重点科研基金(批准号:2013YY05)资助的课题.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11174214, 11204192), the Research Project of Education Department in Sichuan Province, China (Grant No. 13ZB0207), and the Scientific Research Project of Yibin University, China (Grant No. 2013YY05).
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    [12]
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    [15]

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    Gan L H, Shu C Y, Wang C R 2006 Chemical Journal of Chinese Universities 27 1106 (in Chinese)[甘利华, 舒春英, 王春儒 2006 高等学校化学学报 27 1106]

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    Fisher D S, Lee P A 1981 Phys. Rev. B 23 6851

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    Rungger I, Sanvito S 2008 Phys. Rev. B 78 035407

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    Wu Q H, Zhao P, Liu D S 2014 Acta Phys. Chem. Sin. 30 53 (in Chinese)[吴秋华, 赵朋, 刘德胜. 2014 物理化学学报 30 53]

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    Perdew J P 1986 Phys. Rev. B 33 8822

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    Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 121104

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    Dai Z X, Zheng X H, Shi X Q, Zeng Z 2005 Phys. Rev. B 72 205408

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出版历程
  • 收稿日期:  2014-03-31
  • 修回日期:  2014-05-10
  • 刊出日期:  2014-09-05

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