Modelling of charge carrier mobility for transport between elastic polyacetylene-like polymer nanorods

0473180 - ÚMCH 2018 RIV CZ eng J - Journal Article
Menšík, Miroslav - Sun, S. J. - Toman, Petr - Král, Karel
Modelling of charge carrier mobility for transport between elastic polyacetylene-like polymer nanorods.
Ceramics - Silikáty. Roč. 61, č. 2 (2017), s. 127-135. ISSN 0862-5468. E-ISSN 1804-5847
R&D Projects: GA MŠMT(CZ) LD14011; GA ČR(CZ) GA15-05095S
Grant - others:European Commission(XE) COST Action MP1202 HINT; AV ČR(CZ) KONNECT-007
Program: Bilaterální spolupráce
Institutional support: RVO:61389013 ; RVO:68378271
Keywords : charge carrier mobility * polymers * electron-phonon coupling
OECD category: Physical chemistry; Physical chemistry (FZU-D)
Impact factor: 0.680, year: 2017

A quantum model solving the charge carrier mobility between polyacetylene-like polymer nanorods is presented. The model assumes: a) Quantum mechanical calculation of hole on-chain delocalization involving electron-phonon coupling leading to the Peierls instability, b) Hybridization coupling between the polymer backbone and side-groups (or environmental states), which act as hole traps, and c) Semiclassical description of the inter-chain hole transfer in an applied voltage based on Marcus theory. We have found that mobility resonantly depends on the hybridization coupling between polymer and linked groups. We observed also non-trivial mobility dependences on the difference of energies of the highest occupied molecular orbitals localized on the polymer backbone and side-groups, respectively, and hole concentration. Those findings are important for optimization of hybrid opto-electronic devices.
Permanent Link: http://hdl.handle.net/11104/0271677