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首页> 外文期刊>Physical review. B, Condensed Matter And Materials Physics >Electronic transport properties of Pd-H junctions between two PdH_x (x=0,0.25,0.5,0.75,1) electrodes: A nonequilibrium Green's function study
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Electronic transport properties of Pd-H junctions between two PdH_x (x=0,0.25,0.5,0.75,1) electrodes: A nonequilibrium Green's function study

机译：两个PdH_x（x = 0,0.25,0.5,0.75,1）电极之间的Pd-H结的电子输运性质：非平衡格林函数研究

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摘要

Using a fully self-consistent nonequilibrium Green's function method combined with the density functional theory, the transport properties of Pd-H junctions between two PdH_x (x=0,0.25,0.5,0.75,1) electrodes are investigated systematically. Three different hydrogen bridges are considered, including a single hydrogen atom configuration, a hydrogen molecule configuration with the H—H bond axis parallel to the transport direction and a complex Pd_2H_2 configuration where the H_2 molecule dissociates. For the pure Pd nanojunction, the transmission spectrum drops sharply near the Fermi level and gives an average conductance of about 1.8G_0. Four channels are found to have significant contributions to the conductance. The electronic structures of the electrodes are modified by the doping of H in the bulk. The presence of hydrogen between and in two electrodes changes the transmission spectra obviously, while the number of the eigenchannels of the junction is only determined by the electronic structure of the neck region. For the pure Pd electrodes, the calculated conductances of three kinds of hydrogen bridges are about 1.1, 0.5, and 0.9 G_0, respectively. For the heavy doping of H in the Pd electrodes, the conductances of hydrogen bridges with a hydrogen molecule or complex Pd_2H_2 configurations range from 0.3 to 0.7 G_0. The calculated results agree very well with the experimental values.
机译：利用完全自洽的非平衡格林函数方法结合密度泛函理论，系统地研究了两个PdH_x（x = 0,0.25,0.5,0.75,1）电极之间Pd-H结的输运性质。考虑了三种不同的氢桥，包括单个氢原子构型，具有平行于运输方向的H-H键轴的氢分子构型和其中H_2分子解离的复杂Pd_2H_2构型。对于纯钯纳米结，透射光谱在费米能级附近急剧下降，平均电导约为1.8G_0。发现有四个通道对电导有重要贡献。电极中的电子结构通过在主体中掺杂H来改变。两个电极之间和之中的氢的存在明显改变了透射光谱，而结的本征通道的数量仅由颈部区域的电子结构决定。对于纯Pd电极，三种氢桥的计算电导分别约为1.1、0.5和0.9 G_0。对于Pd电极中的H重掺杂，具有氢分子或复杂Pd_2H_2构型的氢桥的电导范围为0.3到0.7 G_0。计算结果与实验值非常吻合。

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