COMPUTATIONAL DESIGN OF NOVEL NON-FULLERENE ACCEPTORS FOR ORGANIC SOLAR CELLS

João Pedro Dionizio; João Paulo Cachaneski Lopes; Augusto Batagin Neto

Todos os Trabalhos

Trabalho

Título do Trabalho

COMPUTATIONAL DESIGN OF NOVEL NON-FULLERENE ACCEPTORS FOR ORGANIC SOLAR CELLS

Autores

João Pedro Dionizio
João Paulo Cachaneski Lopes
Augusto Batagin Neto

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-2026/1462573-computational-design-of-novel-non-fullerene-acceptors-for-organic-solar-cells

ISBN

978-65-272-2467-9

Palavras-Chave

Non-fullerene acceptors, Melanin-inspired materials, Density functional theory, Optoelectronic properties, Redox state, Organic photovoltaics.

Resumo

Organic solar cells based on bulk heterojunction (BHJSC) structures represent a promising renewable energy technology, offering advantages such as flexibility and low cost1. Traditionally, fullerene-based electron acceptors have been widely used; however, their efficiency is limited by low light absorption. Non-fullerene acceptors (NFAs) with an acceptor-donor-acceptor (A-D-A) architecture have emerged as an alternative, offering enhanced absorption in the visible/infrared spectrum and superior electron mobility. These systems have demonstrated significant potential, however, their planar structure and the presence of specific side groups suggest the possibility of optimization through intermolecular interactions with tailored donor systems, paving the way for a wide range of derivatives2. In this context, computational studies serve as a viable approach for proposing new systems and understanding their operating mechanisms. In particular, our group has been investigating the potential of NFA derivatives based on dihydroxy-quinone structures, which are characteristic of melanin-related compounds, due to their intriguing semiconductor properties. In the present study, molecular modeling techniques based on density functional theory using the hybrid B3LYP functional and the 6-311G(d,p) basis set, we first fully optimized four different oxidation states for the melanin-based end-groups. Subsequently, these structures were incorporated into the termini of the Y6 molecule and fully re-optimized with the same theoretical rigor. All calculations were performed in a vacuum, and analyses of local reactivity, electrostatic potential map, structure, and FMO (Frontier Molecular Orbital) energy levels were conducted to investigate the optoelectronic properties of all different composed structures. The results highlight the potential of these groups for new NFA design, demonstrating that some main performance parameters depend on the redox state of the investigated systems. The authors gratefully acknowledge the FAPESP (process nº 2025/23809-7 and 2025/09784-1) for financial support and for the scholarship granted. The authors also acknowledge INEO for the organization of the event and for the logistical and financial support provided. This work was further supported by FAPESP (process nº 2025/27044-5) and CNPq (process nº 408449/2024-1). [1] Yu, G., Gao, J., Hummelen, J. C., Wudl, F., Heeger, A. J. Science, 1995, 270, 1789–1791. [2] Sun, K., Yang, S., Zhang, X., Ding, L. Sci. Bull., 2020, 65, 272–275.8.?

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

DIONIZIO, João Pedro; LOPES, João Paulo Cachaneski; NETO, Augusto Batagin. COMPUTATIONAL DESIGN OF NOVEL NON-FULLERENE ACCEPTORS FOR ORGANIC SOLAR CELLS.. 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-2026/1462573-COMPUTATIONAL-DESIGN-OF-NOVEL-NON-FULLERENE-ACCEPTORS-FOR-ORGANIC-SOLAR-CELLS. Acesso em: 10/08/2026