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Volume 7, Issue 2
Unraveling the Impact of Non-Covalent Interactions and Different Donor Moieties on Charge Transport in DPPT-Based Polymers

Jinyang Luo, Jiawei Dong, Guo Wang, Linjun Wang & Hua Geng

Commun. Comput. Chem., 7 (2025), pp. 111-119.

Published online: 2025-06

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  • Abstract

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.

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@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 = {

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.

}, issn = {2617-8575}, doi = {https://doi.org/10.4208/cicc.2025.80.01}, url = {http://global-sci.org/intro/article_detail/cicc/24180.html} }
TY - JOUR T1 - Unraveling the Impact of Non-Covalent Interactions and Different Donor Moieties on Charge Transport in DPPT-Based Polymers AU - Luo , Jinyang AU - Dong , Jiawei AU - Wang , Guo AU - Wang , Linjun AU - Geng , Hua JO - Communications in Computational Chemistry VL - 2 SP - 111 EP - 119 PY - 2025 DA - 2025/06 SN - 7 DO - http://doi.org/10.4208/cicc.2025.80.01 UR - https://global-sci.org/intro/article_detail/cicc/24180.html KW - charge transport, Diketopyrrolopyrrole copolymers, torsional stiffness, non-covalent interactions, Su-Schrieffer-Heeger model. AB -

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.

Luo , JinyangDong , JiaweiWang , GuoWang , Linjun and Geng , Hua. (2025). Unraveling the Impact of Non-Covalent Interactions and Different Donor Moieties on Charge Transport in DPPT-Based Polymers. Communications in Computational Chemistry. 7 (2). 111-119. doi:10.4208/cicc.2025.80.01
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