First-principles calculation of transport properties of a molecular device
First-principles calculation of transport properties of a molecular device
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DOI：
10.1103/physrevlett.84.979
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发表时间：
2000-01-31
影响因子：
8.6
通讯作者：
Lang, ND
中科院分区：
文献类型：
--
作者：
Di Ventra, M;Pantelides, ST;Lang, ND
报道了分子器件电流-电压(I-V)特性的第一性原理计算，并与实验进行了比较。我们发现，I-V曲线的形状在很大程度上取决于分子的电子结构，而分子-电极界面上的单原子的存在对电流的绝对值起着关键的作用。结果表明，这种模拟将有助于未来微电子器件的设计，而Boltzman方程方法将不再适用。
We report first-principles calculations of the current-voltage (I-V) characteristics of a molecular device and compare with experiment. We find that the shape of the I-V curve is largely determined by the electronic structure of the molecule, while the presence of single atoms at the molecule-electrode interface play a key role in determining the absolute value of the current. The results show that such simulations would be useful for the design of future microelectronic devices for which the Boltzman-equation approach is no longer applicable.