vol.13 First-principles calculations for single-molecule electronic transport

Researcher: Tatsuhiko Ohto
Affiliation: Assistant professor, Graduate School of Engineering Science, Osaka University

Abstract: Single-molecule devices attract attentions to understand electron transport mechanisms in molecular scales, and find molecular design principles for promising organic devices. Exploring the relation between the bridging structure and electric conductance is important for this purpose. Since it is not possible to directly observe the bridging structure of the molecule between electrodes, we employed first-principles calculations to identify the molecular bridging structures. Electronic transport calculations are computationally expensive, since we need electrode atoms in addition to the molecule. Therefore, a large-scale computer like OCTOPUS, Cybermedia Center, is required. We have developed a method to unveil the junction structures by combining the unsupervised clustering and first-principles calculations and applied it for a molecule having complex anchors.

Posted : September 01,2022