Influence of acceptor on charge mobility in stacked .pi.-conjugated polymers

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F18%3A00482877" target="_blank" >RIV/61389013:_____/18:00482877 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68378271:_____/18:00482877

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.chemphys.2017.11.016" target="_blank" >http://dx.doi.org/10.1016/j.chemphys.2017.11.016</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.chemphys.2017.11.016" target="_blank" >10.1016/j.chemphys.2017.11.016</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Influence of acceptor on charge mobility in stacked .pi.-conjugated polymers

Popis výsledku v původním jazyce

We present a quantum molecular model to calculate mobility of .pi.-stacked P3HT polymer layers with electron acceptor dopants coupled next to side groups in random position with respect to the linear chain. The hole density, the acceptor LUMO energy and the hybridization transfer integral between the acceptor and polymer were found to be very critical factors to the final hole mobility. For a dopant LUMO energy close and high above the top of the polymer valence band we have found a significant mobility increase with the hole concentration and with the dopant LUMO energy approaching the top of the polymer valence band. Higher mobility was achieved for small values of hybridization transfer integral between polymer and the acceptor, corresponding to the case of weakly bound acceptor. Strong couplings between the polymer and the acceptor with Coulomb repulsion interactions induced from the electron localizations was found to suppress the hole mobility.

Název v anglickém jazyce

Influence of acceptor on charge mobility in stacked .pi.-conjugated polymers

Popis výsledku anglicky

We present a quantum molecular model to calculate mobility of .pi.-stacked P3HT polymer layers with electron acceptor dopants coupled next to side groups in random position with respect to the linear chain. The hole density, the acceptor LUMO energy and the hybridization transfer integral between the acceptor and polymer were found to be very critical factors to the final hole mobility. For a dopant LUMO energy close and high above the top of the polymer valence band we have found a significant mobility increase with the hole concentration and with the dopant LUMO energy approaching the top of the polymer valence band. Higher mobility was achieved for small values of hybridization transfer integral between polymer and the acceptor, corresponding to the case of weakly bound acceptor. Strong couplings between the polymer and the acceptor with Coulomb repulsion interactions induced from the electron localizations was found to suppress the hole mobility.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

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

2018

Kód důvěrnosti údajů

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

Název periodika

Chemical Physics

ISSN

0301-0104

e-ISSN

—

Svazek periodika

501

Číslo periodika v rámci svazku

14 February

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

8-14

Kód UT WoS článku

000426452900002

EID výsledku v databázi Scopus

2-s2.0-85037153918