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近期文章
Charge carrier transition in an ambipolar single-molecule junction: Its mechanical-modulation and reversibility (双极性单分子结的载流子转变:机械调制与可逆性)
发布时间:2016-12-28

Charge carrier transition in an ambipolar single-molecule junction: Its mechanical-modulation and reversibility (双极性单分子结的载流子转变:机械调制与可逆性) 

摘要:自下而上地精确调控材料的功能,对于开发分子级电子器件来说非常重要,然而目前在单分子规模上操控载流子仍然面临挑战。问题的根源是,载流子的性质往往因其分子系统复杂而难以研究。通过从头计算模拟,本研究发现,带有金-环丙烷-1,2-二巯基化物-金结构的双极性单分子结,可用机械力-调制而开关。分子中的环丙烷环可由机械力的作用而重复、可逆地关闭或打开,使双极性载流子从p-型变化为n-型。电子结构分析法清楚地揭示了C–S成键和载流子性质之间的力依赖性关系。在此基础上,本研究设计了一个二元互连,在机械力调制下,可表现出电阻、整流和负微分电阻功能,即表现出加载/卸载或拉/推的效应。这个有趣的现象在分子层面上既为分子载流子性能提供了解释,又为载流子调控赋予了可行性,也给单分子器件中的单分子结提供了总体认识和实用调控方法。 

Abstract: Precise control from the bottom-up for realizing tunable functionality is of utmost importance to facilitate the development of molecular electronic devices. Until now, however, manipulating charge carriers over single-molecule scale remains intractable. The origin of the problem is that the nature of charge carriers is often hindered by the complexity of the investigated molecular systems. Here, via ab initio simulations, we show a force-modulated and switched ambipolar single-molecule junction with Au/cyclopropane-1,2-dithiol/Au structure. The cyclopropane ring in the molecule can be opened and closed reversibly and repeatedly by the mechanical force. This structural transition from its closed state to open state enables the ambipolarity in charge carriers—from p-type to n-type. Analysis of electronic structure reveals unambiguously the force-dependent correlation between C–S bond order and the nature of charge carriers. Based on this, we design a binary interconnected junction exhibiting resistance, rectification and negative differential resistance functionalities under mechanical modulation, i.e., loading/unloading or pull/push. This interesting phenomenon provides both illuminating insight and feasible controllability into charge carriers in molecules, and a very general idea and useful approach for single-molecule junctions in practical single-molecule devices. 

  Editorial Summary

  Single-molecule switch for modular electronics (模块化电子器件的单分子开关)

  在连有金原子的分子结上施加机械力,可导致其电性能的可逆转换,将促进单分子器件的开发。在分子水平上构建电子器件有可能会开发出超小的电子电路。在单分子尺度精确地控制它们的功能就是一个挑战。中国中山大学的Zheng Yue及其同事通过计算机模拟证明,连接两个金原子的环丙烷-1,2-二巯基化物分子环在机械力反复作用下,可以持续地、可逆地打开和关闭,通过分子内的电子供体和受体转变,使电性能得以开关。以这样的分子作为模块化积木,他们设计了一种多功能接头,受机械力作用后,表现出电阻(升高电压出现电流增大)、整流(交流电转换为直流电)和负微分电阻(升高电压导致电流降低)。

  Applying force to a junction linking gold atoms leads to reversible switching of its electric properties, facilitating development of single-molecule devices. Building electronics from the molecular level up could lead to drastically smaller electronic circuits. Precisely controlling their functionality at the single-molecule scale is challenging. Yue Zheng and colleagues from China’s Sun Yat-sen University demonstrated by computer simulation that a cyclopropane-1,2-dithiol ring linking two gold atoms can be opened and closed reversibly and repeatedly using mechanical force, switching its electric properties from one that internally donates electrons to one that accepts them. Using the molecule as modular building block, they design a multifunctional junction that, with the application of mechanical force, exhibited resistance (increasing voltage leads to increased current), rectification (converts alternating current to direct) and negative differential resistance (increasing voltage leads to decreased current).

 
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