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HL: Fachverband Halbleiterphysik

HL 41: Organic Semiconductors 2

HL 41.6: Talk

Friday, September 9, 2022, 10:45–11:00, H34

Charge Transport Characterization in 2D COFs — •Elif Ünsal¹, Antonis Raptakis¹, Arezoo Dianat¹, Robert Biele¹, Alexander Croy², Rafael Gutierrez¹, and Gianaurelio Cuniberti¹ — ¹Institute for Materials Science, TU Dresden, 01062, Dresden, Germany — ²Institute of Physical Chemistry, University of Jena, 07743 Jena, Germany

2D COFs have attracted great attention owing to their unique physical and chemical properties and as well as their potential for wide range of applications in electronics, sensing, energy storage and conversion. Diversity of molecular building blocks paves the way for the synthesis of novel 2D COFs with tunable and and predictable properties (Nanoscale, 2021,13, 1077-1085). Despite the intensive studies on 2D COFs, charge transport properties of most of these materials are still unknown. In particular, their relation to molecular building block properties is a great challenge due to the combinatorial nature of reticular chemistry. Herein, we investigate the structural and electronic properties of porphyrin-based 2D COFs using DFT-based first-principles approaches. We are modelling charge transport properties by combining the semiclassical Boltzmann transport theory and DPT for acoustic and optical phonons. The results are bechmarked against state-of-the-art EPA calculations.