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中国物理学会期刊

Na掺杂对C20H20分子的电子输运性质影响

CSTR: 32037.14.aps.60.017302

Na effect on the electronic transport properties of C20H20 molecule

CSTR: 32037.14.aps.60.017302
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  • 利用第一性原理密度泛函理论和非平衡格林函数方法研究了Na@C20H20分子的电子输运性质. 计算结果显示它的I-V曲线在偏圧 V范围内表现出了较好的线性特性, 出现了明显的负微分电阻现象, 并得到其平衡电导为0.0101G0. 通过与Li@C20H20分子对比分析, 发现掺杂Na不仅能提高C20H20分子的电子输运能力, 而且

     

    Using first-principles density functional theory and non-equilibrium Green’s function method, we investigate the electronic transport properties of Na@C20H20 molecule. The calculational results show that the I-V curve exhibits good linear characteristic in the range of bias V, and shows obvious negative differential resistance (NDR) characteristics. The equilibrium conductance of Na@C20H20 molecule is 0.0101 G0. Comparing the results with those of Li@C20H20 molecule, we find that doping Na can improve both the electronic transport capacity and the chemistry stability of C20H20 molecule, which makes it more suitable as candidate of molecular device.

     

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