Na掺杂对C_(20)H_(20)分子的电子输运性质影响

Na effect on the electronic transport properties of C_(20)H_(20) molecule

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[-1,1]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,而且分子的化学稳定性也明显改善,更适合作为分子器件备选物.

Using first-principles density functional theory and non-equilibrium Green’s function method,we investigate the electronic transport properties of Na@ C20 H20 molecule. The calculational results show that the I-V curve exhibits good linear characteristic in the range of bias [-1,1]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@C20H20molecule,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.