MODELING THE ELECTRONIC STRUCTURES OF CONJUGATED  POLYMERS USING QUANTUM WELL STRUCTURES

Gustavo Moreno Mantuani Reis; Florian Steffen Günther

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Trabalho

Título do Trabalho

MODELING THE ELECTRONIC STRUCTURES OF CONJUGATED POLYMERS USING QUANTUM WELL STRUCTURES

Autores

Gustavo Moreno Mantuani Reis
Florian Steffen Günther

Modalidade

Pôster - resumo

Área temática

Materiais e biomateriais

Data de Publicação

27/05/2026

País da Publicação

Brasil

Idioma da Publicação

pt-BR

Página do Trabalho

https://www.even3.com.br/anais/workshop-do-ineo-2026/1458189-modeling-the-electronic-structures-of-conjugated--polymers-using-quantum-well-structures

ISBN

978-65-272-2467-9

Palavras-Chave

Conjugated polymers, Organic electronics, Donor-acceptor polymers, Quantum wells, Shooting method, Homocoupling defects

Resumo

Conjugated polymers form an important group of materials that find applications in the rapidly growing field of organic electronics. The ability of organic chemistry to connect different units has led to the development of a large number of new materials with significant potential for future applications. In particular, the class of donor-acceptor polymers [1], in which electron-deficient and electron-rich units are regularly connected, has driven the development of new polymeric semiconductors. However, synthetic strategies and thin-film fabrication processes can introduce structural defects or disorder into the system, which may lead to localization effects, for example, due to finite-size effects or homocoupling of identical units. In many cases, it remains unclear whether these localization effects are related to the specific chemical structure of the materials or whether they are linked to more fundamental quantum mechanical phenomena. In our work, we model the electronic structure of conjugated polymers via sequences of quantum wells, which is the simplest form to represent the one-dimensional nature of polymers. For these cases transcendental equations can be formulated which represent the eigenvalue system of the associated Schrödinger Equation. Although formulating and numerical solving of these equations is possible, it becomes impractical for arbitrary combinations of quantum wells. We therefore approach the problem using the more efficient shooting method [2]. Furthermore, our implementation is versatile enough to incorporate periodic boundary conditions and infinite potential barriers, allowing for a broader range of structural simulations. In this contribution, we are presenting results from a case study modeling the homocoupling effect in copolymers made from dithiazolyldiketopyrrolopyrrole (TzDPPTz) and tetrafluorobenzene (F4) [1]. We observe that fundamental effects, such as localization at the homocoupling defect and contribution of individual sub-units, are well reproduced using quantum wells with lengths and depth associated with the size and energetic position of molecular orbitals of the respective polymer units. Acknowledgements: The authors acknowledge the financial support from CNPq (167187/2025-2), CNPq (304662/2025-9) and the National Institute of Organic and Sustainable Electronics (INEO, FAPESP -2025/27044-5, CNPq 408449/2024-1). References [1] Q. Wang, et al. Chem. Mater., 33 (2), 668–677 (2021). [2] Press, W.H., Teukolsky, S.A., Vetterling, W.T., and Flannery, B.P. (2007) Numerical Recipes 3rd Edition: The Art of Scientific Computing, Cambridge University Press, USA.

Título do Evento: Workshop do INEO 2026
Cidade do Evento: Nazaré Paulista
Título dos Anais do Evento: Anais do Workshop do INEO 2026
Nome da Editora: Even3
Meio de Divulgação: Meio Digital

Como citar

REIS, Gustavo Moreno Mantuani; GÜNTHER, Florian Steffen. MODELING THE ELECTRONIC STRUCTURES OF CONJUGATED POLYMERS USING QUANTUM WELL STRUCTURES.. In: Anais do Workshop do INEO 2026. Anais...Nazaré Paulista(SP) Hotel Estância Atibainha, 2026. Disponível em: https//www.even3.com.br/anais/workshop-do-ineo-2026/1458189-MODELING-THE-ELECTRONIC-STRUCTURES-OF-CONJUGATED--POLYMERS-USING-QUANTUM-WELL-STRUCTURES. Acesso em: 10/08/2026