Electric field dependence of charge mobility in linear conjugated polymers

0490817 - ÚMCH 2019 RIV SK eng J - Journal Article
Toman, Petr - Menšík, Miroslav - Pfleger, Jiří
Electric field dependence of charge mobility in linear conjugated polymers.
Chemical Papers. Roč. 72, č. 7 (2018), s. 1719-1728. ISSN 0366-6352
R&D Projects: GA MŠMT(CZ) LO1507
Institutional support: RVO:61389013
Keywords : charge carrier mobility * electric field dependence * conjugated polymer
OECD category: Polymer science
Impact factor: 1.246, year: 2018

A combined quantum mechanical and semi-classical approach was used for the description of the charge carrier transport, taking into account realistic microscopic lamellar structure present in many common conjugated polymers. Unlike previous theoretical models that consider a polymer as a 3D point lattice of single-state sites or model the polymer chain as a molecule with single charge state, our molecular-scale model takes into account the density of states of conjugated polymer chain segments determined using a quantum–mechanical tight-binding model. Because of the relatively fast charge carrier delocalization on the conjugated polymer chain segments, the short-distance on-chain motion is separated from the slower inter-chain hopping. Inter-chain hopping rates, described by means of the Marcus theory, are calculated self-consistently with the chain segment occupation. The present model describes the electric field dependence of the hole mobility in conjugated polymers and includes the influence of the transverse electric field, which is important for simulation of the gate-voltage dependences of the charge carrier transport in organic field effect transistors.
Permanent Link: http://hdl.handle.net/11104/0284962