The function of single molecule electronic devices depends on a number of factors including the identity of the molecule and the connection to the electrode. Chemical modifications can also affect device function and performance. In order to optimize the design of electronic devices, it is necessary to understand the role of these and other factors. We have used computational chemistry to screen a large number of molecular junctions in order to understand some of the factors that control device function in molecular electronics. We have used the results to inform the design of new single molecule electronic devices such as diodes and switches.

Computational design of single molecule electronic devices

254th National Meeting (2017)

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