Molecular Conformation, Packing Structure, and Charge Transfer Behavior of Poly (3-Hexylthiophene)-based Materials Via Molecular Dynamics simulations and Quantum Mechanical Calculations
Date Issued
2011
Date
2011
Author(s)
Yu, Zong-Hua
Abstract
We use molecular dynamics and quantum mechanical calculations to explore the system of Poly (3-Hexylthiophene) P3HT which contains different numbers of side chain thiophenes. We compare our system and P3HT system with respect to the conformations of polymer chains, stacking, and charge mobility. In this study, there are four types, type I~ Type IV , in different materials, A1~A4. We found all the Type II have the lowest energy and regular stacking. As the numbers of thiophenes increase, both main chain and side chain have regular arrangement and maintain obviously coplanar conformation. We found main chain and the side chain deviates from their initial coplanar plane. This is due to steric repulsion arose from Van der Waals interaction. In quantum mechanical calculations, we discuss the charge mobility in different directions along intrachains and interchain. Main chain and side chain torsion angle distribution, interchain distance, and shift distance are all variables to effect the charge mobility. We observe that the hole mobility of A1 is less in intrachain but higher in interchain than the hole mobility of P3HT. We also found that hole mobility along intrachain extremely higher than in interchain. The result that the charge transfer route is along the intrachain instead of interchain is the same as P3HT
elucidate that the hole mobility of A1 is less than P3HT.
Subjects
P3HT
Main and Side chain thiophene
Intra and Inter chain
Type
thesis
File(s)![Thumbnail Image]()
Loading...
Name
ntu-100-R98549031-1.pdf
Size
23.54 KB
Format
Adobe PDF
Checksum
(MD5):ed12fa2a73a566b69f1f7701490a1417