Molecular Rectifiers: A New Design Based on Asymmetric Anchoring Moieties
Molecular Rectifiers: A New Design Based on Asymmetric Anchoring Moieties
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DOI：
10.1021/nl504091v
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发表时间：
2015-03-01
期刊：
影响因子：
10.8
通讯作者：
Ratner, Mark A.
中科院分区：
文献类型：
--
作者：
Van Dyck, Colin;Ratner, Mark A.
对分子整流器的探索是分子电子学的主要挑战之一：我们介绍了三条简单的规则来设计高效的整流分子，并依赖于NEGF-DFT技术在理论水平上演示其功能。设计规则特别要求引入非对称锚固部分和解耦桥梁。它们导致了一种新的整流机制，该机制基于由钉扎效应引起的电极费米能级对HOMO/LUMO能级的压缩和控制。理论上预测了高达2个数量级的显著整流比，因为该机制与共振隧穿相反。
The quest for a molecular rectifier is among the major challenges of molecular electronics: We introduce :three simple rules to design an efficient rectifying molecule and demonstrate its functioning at the theoretical level, relying on the NEGF-DFT technique. The design rules notably require both the introduction of asymmetric anchoring moieties and a decoupling bridge. They lead to a new rectification mechanism based on the compression and control of the HOMO/LUMO gap by the electrode Fermi levels, arising from a pinning effect. Significant rectification ratios up to 2 orders-of magnitude are theoretically predicted as the mechanism opposes resonant to nonresonant tunneling.