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A computational model for a molecular chemical sensor.

Mengxuan LiClotilde S CucinottaAndrew P Horsfield
Published in: Nanoscale (2024)
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.
Keyphrases
  • single molecule
  • living cells
  • risk assessment
  • density functional theory
  • ionic liquid
  • crystal structure