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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F17%3A00473180" target="_blank" >RIV/61389013:_____/17:00473180 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68378271:_____/17:00473180

Výsledek na webu

<a href="http://dx.doi.org/10.13168/cs.2017.0007" target="_blank" >http://dx.doi.org/10.13168/cs.2017.0007</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.13168/cs.2017.0007" target="_blank" >10.13168/cs.2017.0007</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Ceramics - Silikáty

ISSN

0862-5468

e-ISSN

—

Svazek periodika

61

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

9

Strana od-do

127-135

Kód UT WoS článku

000400721800007

EID výsledku v databázi Scopus

2-s2.0-85018518687