Local

TYC Lunchtime Seminar: Charge transport properties of electorate metal-organic frameworks

Matthias J Golomb

Department of Materials

Monday 1st March 2021
Time: 12.00
Venue: Online
Contact: Ms Hafiza Bibi

Abstract: In recent years, engendering electrically conductive metal-organic frameworks (MOFs) has become of interest due to their potential in new application areas including batteries and supercapacitors. Most of these materials exhibit a localized charge carrier (electron and hole) density and are thus very poor conductors. There exist multiple approaches to enhance conductivity in MOFs, such as the introduction of guest molecules or mixed valency. The fundamentals of electronic transport in these frameworks are however not well understood. Our research focuses on the computational description of two fundamental approaches to this problem: Hopping and band transport. The former approach is well established for organic semiconductors and is valid when charge carriers are localised on fragments of the framework, band transport on the other hand becomes important when charge carriers are delocalised over large portions of the framework. In this talk, various methods for calculating charge transport properties of MOFs will be presented and discussed, giving insight into challenges and opportunities in the field.

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