A computational model for a molecular chemical sensor
A computational model for a molecular chemical sensor
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DOI：
10.1039/d3nr05900f
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发表时间：
2024-02-14
期刊：
影响因子：
6.7
通讯作者：
Horsfield，Andrew P.
中科院分区：
文献类型：
--
作者：
Li，Mengxuan;Cucinotta，Clotilde S.;Horsfield，Andrew P.
在这项研究中，我们提出了一个尖锐的负微分电阻（NDR）电流峰的分子结可以提高选择性，从而作为一个潜在的分子传感器的分子识别。利用DFT-NEGF模拟，我们研究了分子-分子耦合，分子-电极耦合和相应的NDR峰形之间的联系。基于这种分析，我们提出了三个设计规则来控制传感器的灵敏度，并确定NDR的一种机制是参与共振隧穿的局部分子轨道进入和离开偏置窗口。我们的研究结果提供了有用的洞察发展的单分子传感器的分子识别。
In this study, we propose that a molecular junction with a sharp Negative Differential Resistance (NDR) current peak could improve the selectivity, thereby functioning as a potential molecular sensor for molecule recognition. Using DFT–NEGF simulations, we investigate the connection between molecule–molecule coupling, molecule–electrode coupling and the corresponding NDR peak shape. Based on this analysis we propose three design rules to control the sensitivity of a sensor and determine that one mechanism for NDR is for a localised molecular orbital involved in resonant tunneling to enter and leave the bias window. Our findings provide useful insight into the development of single molecule sensors for molecule recognition.