A computational model for a molecular chemical sensor

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...

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Bibliographic Details
Published inNanoscale Vol. 16; no. 1; pp. 5334 - 5342
Main Authors Li, Mengxuan, Cucinotta, Clotilde S, Horsfield, Andrew P
Format Journal Article
LanguageEnglish
Published England Royal Society of Chemistry 07.03.2024
Subjects
Chemical sensors
Molecular orbitals
Recognition
Resonant tunneling
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Summary: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. 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.
Bibliography:https://doi.org/10.1039/d3nr05900f
Electronic supplementary information (ESI) available. See DOI
ObjectType-Article-1
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ISSN:2040-3364
2040-3372
DOI:10.1039/d3nr05900f