First principles study of the structural, electronic, and transport properties of triarylamine-based nanowires

Akinlolu Akande, Sandip Bhattacharya, Thomas Cathcart, Stefano Sanvito
  • The Journal of Chemical Physics, February 2014, American Institute of Physics
  • DOI: 10.1063/1.4864754

Ab-initio study of structural, electronic and transport properties of triarylamine-based nano wires

What is it about?

A number of triarylamine derivatives self-assemble and form one-dimensional nano structures when exposed to light with indications of exceptional charge transport properties. In this study, we investigate with state of the art density functional theory the structural, electronic and transport properties of such nano structures.

Why is it important?

We evaluate the room-temperature mobility for these nano wires within the Marcus theory and from the Kubo formula implemented within Monte Carlo sampling. These two methods, valid respectively in the sequential hopping and polaronic band limit, give us values in the range of 0.1–12 cm2/Vs. Such estimate confirms the superior transport properties of triarylamine-based nanowires, and make them an attracting materials platform for organic electronics.

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The following have contributed to this page: Sandip Bhattacharya and Akinlolu Akande