The field of molecular electronics has undergone tremendous growth in recent years. A critical factor in the development of single molecule electronic devices will be an increased understanding of the relationship between the makeup of the molecular junction and device function. To make useful predictions and rational design choices, it is necessary to identify the molecular features that cause specific behavior. These may include the chemical identity or the conformation of the molecule, among others. We have used computational chemistry to better understand chemical effects on electron transmission through single molecule junctions. In particular, we have sought to use chemical principles to design electronic devices such as diodes and switches. The insights we have gained have enabled us to propose novel molecular systems for electronic devices.

Controlling electronics with chemistry: A computational study of molecular electronics

253rd National Meeting (2017)

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