Electron transport in multiterminal molecular devices: A density functional theory study

Kamal K. Saha; Wenchang Lu; J. Bernholc; Vincent Meunier

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Electron transport in multiterminal molecular devices: A density functional theory study

机译：多末端分子器件中的电子传输：密度泛函理论研究

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The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and nonequilibrium Keldysh theory. The additional two terminals lead to new properties, including a pronounced negative differential resistance not present in a two-terminal setup, and a pseudogating effect. In general, quantum interference between the four terminals and the central molecule leads to a complex nonlinear behavior of the current, which depends on the alignment of individual molecular states under bias and their coupling to the leads.

机译：在密度泛函理论和非平衡Keldysh理论的框架内计算了四端分子器件的电子传输性质。额外的两个端子带来新的性能，包括两个端子设置中不存在的明显的负差分电阻和伪门控效应。通常，四个端子与中心分子之间的量子干扰会导致电流的复杂非线性行为，这取决于偏置下单个分子状态的排列及其与引线的耦合。

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来源
《Physical review》 |2010年第12期|p.125420.1-125420.6|共6页
作者
Kamal K. Saha; Wenchang Lu; J. Bernholc; Vincent Meunier;
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作者单位

Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 -6367, USA;

rnComputer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 -6367, USA Center for High Performance Simulation and Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-7518, USA;

rnComputer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 -6367, USA Center for High Performance Simulation and Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-7518, USA;

rnComputer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 -6367, USA Center for Nanophase Materials Science, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6367, USA;

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正文语种 eng
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molecular electronic devices; theory of electronic transport; scattering mechanisms; electronic transport in nanoscale materials and structures; nanoelectronic devices;

机译：分子电子器件电子运输理论;散射机制纳米材料和结构中的电子传输;纳米电子器件;

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Electron transport in multiterminal molecular devices: A density functional theory study

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