10.1021/nl9021539.s001
Nenad Vukmirović
Nenad
Vukmirović
Lin-Wang Wang
Lin-Wang
Wang
Charge Carrier Motion in Disordered Conjugated Polymers: A Multiscale Ab Initio Study
American Chemical Society
2009
constant
calculation
Multiscale Ab Initio StudyWe
carrier transport
assumption
charge Carrier Motion
carrier motion
Disordered Conjugated Polymers
electron
macroscopic mobility
ab initio multiscale method
P 3HT polymer
simulation
model
2009-12-09 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Charge_Carrier_Motion_in_Disordered_Conjugated_Polymers_A_Multiscale_Ab_Initio_Study/2807368
We developed an ab<i></i> initio multiscale method for simulation of carrier transport in large disordered systems, based on direct calculation of electronic states and electron−phonon coupling constants. It enabled us to obtain the never seen before rich microscopic details of carrier motion in conjugated polymers, which led us to question several assumptions of phenomenological models, widely used in such systems. The macroscopic mobility of disordered poly(3-hexylthiophene) (P3HT) polymer, extracted from our simulation, is in agreement with experimental results from the literature.