@Article{CiCC-7-111,
author = {Luo , JinyangDong , JiaweiWang , GuoWang , Linjun and Geng , Hua},
title = {Unraveling the Impact of Non-Covalent Interactions and Different Donor Moieties on Charge Transport in DPPT-Based Polymers},
journal = {Communications in Computational Chemistry},
year = {2025},
volume = {7},
number = {2},
pages = {111--119},
abstract = {<p style="text-align: justify;">The integration of both rigid and flexible components holds great potential to significantly enhance the overall
performance of organic electronic devices. Non-covalent interactions are frequently harnessed to augment the planar
conjugation of polymers, consequently elevating the rigidity of these polymers. However, the influence of the dihedral
angle distortion between donor and acceptor units, which is induced by the flexibility inherent in donor-acceptor
copolymers, on charge transport remains poorly understood. In this study, we systematically investigate intra-chain charge
transport parameters and charge mobility for the 3,6-bis(thiophen-2-yl) diketopyrrolopyrrole (DPPT) conjugated with
various donor moieties. Combining with density functional theory (DFT) and the Su-Schrieffer-Heeger (SSH) model, we
find that when the non-covalent interactions between the donor and acceptor units are enhanced (as exemplified by DPPT-FT and DPPT-BO), the coupling between electrons and low-frequency vibrations is significantly suppressed.
Simultaneously, the intra-chain electronic coupling increases owing to substantial orbital overlap. Surface hopping
simulations are utilized to study the charge transport properties. For DPPT-T, DPPT-FT, and DPPT-BT, weaker molecular
rigidity and disordered chain packing lead to thermally activated hopping transport (low electronic coupling and high
reorganization energy). In contrast, the enhanced structural rigidity of DPPT-BO facilitates charge delocalization, leading
to an initial improvement in carrier mobility under low-temperature conditions, and thermal fluctuation effects induce a
band-like behavior at high temperature.</p>},
issn = {2617-8575},
doi = {https://doi.org/10.4208/cicc.2025.80.01},
url = {http://global-sci.org/intro/article_detail/cicc/24180.html}
}