Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 21st October 2020 from 07:00 AM to 07:00 PM (BST).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 27, 2015
Previous Article Next Article

Forth–back oscillated charge carrier motion in dynamically disordered hexathienocoronene molecules: a theoretical study

Author affiliations

Abstract

Electronic structure calculations were performed to investigate the charge transport properties of hexathienocoronene (HTC) based molecules. The effective displacement of the charge carrier along the π-orbital of nearby molecules is calculated by monitoring the forth and back oscillations of the charge carrier through kinetic Monte Carlo simulation. The charge transport parameters such as charge transfer rate, mobility, hopping conductivity, localized charge density, time average effective mass and degeneracy pressure are calculated and used to study the charge transport mechanism in the studied molecules. The existence of degeneracy levels facilitates the charge transfer and is analyzed through degeneracy pressure. Theoretical results show that the site energy difference in the dynamically disordered system controls the forth–back oscillation of charge carrier and facilitates the unidirectional charge transport mechanism along the sequential localized sites. The ethyl substituted HTC has good hole and electron hopping conductivity of 415 and 894 S cm−1, respectively, whereas unsubstituted HTC has the small hole mobility of 0.06 cm2 V−1 s−1 which is due to large average effective mass of 1.42 × 10−28 kg.

Graphical abstract: Forth–back oscillated charge carrier motion in dynamically disordered hexathienocoronene molecules: a theoretical study

Back to tab navigation

Supplementary files

Article information


Submitted
15 Apr 2015
Accepted
26 May 2015
First published
04 Jun 2015

Phys. Chem. Chem. Phys., 2015,17, 17729-17738
Article type
Paper
Author version available

Forth–back oscillated charge carrier motion in dynamically disordered hexathienocoronene molecules: a theoretical study

K. Navamani and K. Senthilkumar, Phys. Chem. Chem. Phys., 2015, 17, 17729
DOI: 10.1039/C5CP02189H

Social activity

Search articles by author

Spotlight

Advertisements