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中国物理学会期刊

钽硅团簇电子输运性质的第一性原理研究

CSTR: 32037.14.aps.58.5709

First-principles investigations on the electron transport of a TaSi3 cluster

CSTR: 32037.14.aps.58.5709
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  • 利用基于密度泛函理论和非平衡格林函数的第一性原理方法,对位于两段半无限长铝导线之间的TaSi3团簇的电子输运性质进行了研究.研究表明:该团簇分子投影自洽哈密顿量的8态和9态决定着系统在小偏压下的输运特性.TaSi3团簇的平衡态电导对团簇与电极间距离的变化十分敏感,当距离小于0.35 nm时,平衡态电导随之剧烈的振荡;当距离大于0.35 nm后,平衡态电导迅速减小.在-1—1 V偏压下,团簇表现出一定的电压-电流非对称整流特性,在0.3—0.4 V的偏压下,观察到了该团簇的负微分电导特性.

     

    The electron transport properties of a TaSi3 cluster sandwiched between two Al electrodes are investigated by using the first-principle-analysis. The results show that transport properties under low bias are determined by the 8th and 9th state of MPSH. Equilibrium conductance of TaSi3 cluster is very sensitive to the cluster-electrode distance. The oscillation form of conductance becomes obviously when the distance is greater than 0.35 nm. While the equilibrium conductance decreases quickly when the distance is less than 0.35 nm. The asymmetric current-voltage characteristics occur when the bias is in the range of -1 to 1 V and negative differential resistance is observed when the bias changes from 0.3 to 0.4 V.

     

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