Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study

Author:

Khalid Muhammad12ORCID,Fatima Noor12,Arshad Muhammad3,Adeel Muhammad4,Braga Ataualpa A. C.5ORCID,Ahamad Tansir6ORCID

Affiliation:

1. Institute of Chemistry, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan, 64200, Pakistan

2. Centre for Theoretical and Computational Research, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan, 64200, Pakistan

3. Industry Solutions, Northern Alberta Institute of Technology, Edmonton, Alberta, Canada

4. Institute of Chemical Sciences, Gomal University, D. I. Khan, Pakistan

5. Departamento de Química Fundamental, Instituto de Química, Universidade de São Paulo, Av. Prof. Lineu Prestes, 748, São Paulo, 05508-000, Brazil

6. Department of Chemistry, College of Science, King Saud University, Riyadh 11451, Saudi Arabia

Abstract

Herein, unique A–D–A configuration-based molecules (NBD1–NBD7) were designed from the reference compound (NBR) by utilizing the end-capped acceptor modification approach.

Funder

Higher Education Commission, Pakistan

Fundação de Amparo à Pesquisa do Estado de São Paulo

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

King Saud University

Publisher

Royal Society of Chemistry (RSC)

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