Charge Transport in Disordered Molecular Materials
Beth Rice a, Jarvist Frost a, Jenny Nelson a
a Imperial College London, United Kingdom, South Kensington, Londres, Reino Unido, United Kingdom
Materials for Sustainable Development Conference (MATSUS)
Proceedings of September Meeting 2016 (NFM16)
Berlin, Germany, 2016 September 5th - 13th
Organizers: Marin Alexe, Enrique Cánovas, Celso de Mello Donega, Ivan Infante, Thomas Kirchartz, Maksym Kovalenko, Federico Rosei, Lukas Schmidt-Mende, Laurens Siebbeles, Peter Strasser, Teodor K Todorov, Roel van de Krol and Ulrike Woggon
Poster, Beth Rice, 444
Publication date: 14th June 2016

Charge transport mobility in organic semiconductors is limited by energetic and configurational disorder. The energetic disorder arises partly from intrinsic effects such as variations in the strength of intra and intermolecular coupling, and partly from extrinsic effects such as chemical defects. Using fullerene films as a model system we study the effects of intrinsic and extrinsic phenomena on the electronic structure, density of states and electron transport in fullerene assemblies generated by coarse grained molecular dynamics [1]. We do this using a tight binding model of the electronic structure of the assembly, in which the self-trapping of the charge through the dielectric response of the surrounding medium (i.e. polaron formation) is included self-consistently. We calculate the polaron binding energy from calculations of the static and optical dielectric function of the medium. By comparing the results to experimental data we can evaluate the relative effect of extrinsic defects and intrinsic disorder on charge transport in fresh and aged films. We show how the tight binding approach can be applied to other problems such as the electronic structure in disordered macromolecular systems, and to the composition dependent density of states of multicomponent molecular systems.



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