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HL: Fachverband Halbleiterphysik

HL 36: Transport properties

HL 36.1: Vortrag

Donnerstag, 30. März 2023, 09:30–09:45, POT 151

Charge carrier mobilities in 2D covalent organic frameworks — •Elif Unsal¹, Alexander Croy², Alessandro Pecchia³, Arezoo Dianat¹, Rafael Gutierrez¹, and Gianaurelio Cuniberti¹ — ¹Institute for Materials Science and Nanotechnology, TU Dresden, Dresden, Germany. — ²Institute of Physical Chemistry, FSU Jena, Germany. — ³CNR-ISMN, Rome, Italy

2D COFs are functional porous crystalline structures, which have high chemical and thermal stabilities. Having tunable chemistry and structures are their major properties which make 2D COFs attractive for wide range of applications, such as electro-catalysis, gas storage, and optoelectronic applications[Xiao Feng, 2012, Chem. Soc. Rev.]. Despite the intensive studies on 2D COFs, charge transport properties of most of these materials are still unknown. Here, we present a new approach based on DFTB calculations of the phonon-limited mobility in 2D COFs. We are modelling charge transport properties by combining state-of-the-art electron-phonon coupling calculations and semiclassical Boltzmann transport theory. We are using our own code DFTBephy whose implementation is based on DFTB+ [Marcus Elstner et al. 1998, Phys. Rev. B: Condens. Matter Mater. Phys.; Marcus Elstner, 2007, J. Phys. Chem. A] and phonopy [Atsushi Togo, 2015, Scr. Mater.] and it interfaces with BoltzTrap2 [Georg K. H. Madsen, 2018, Comput. Phys. Commun.] to calculate transport properties. Our results are benchmarked against state-of-the-art EPW [Samuel Ponce, 2016, Comput. Phys. Comm.] calculations.