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01-02-2025

On the quest for solar energy harvesters and nonlinear optics: a DFT exploration of A-D-D-A framework with varying sp2 hybridization

Authors: Cihat Güleryüz, Muhammad M. U. Rehman, Abrar U. Hassan, Zainab A. Abass, Ayesha Mohyuddin, Muddassar Zafar, Mohammed T. Alotaibi

Published in: Journal of Computational Electronics | Issue 1/2025

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Abstract

In response to address the constraints of fullerene analogues, scientists are constantly working on developing low-cost fullerene-free functionalization for nanoscale organic photovoltaics. During the present study, the computational design and analysis of 14 new non-fullerene dyes (IDIC-O-1 to IDIC-O-14) centered on indacenodithiophene (IDIC) core are proposed with sp2-hybridized nitrogen at varying positions. Regarding their UV–visible assessment, several long-range and range-separated functionals like B3LYP, CAM-B3LYP, ωB97XD, and APFD using the 6-311G + (d,p) basis set have been employed to identify their optimal level of density functional theory (DFT) with an impressive correlation at the CAM-B3LYP level. Their global hardness (η) and global electrophilicity (ω) natures show their persistent nature. The energy gaps (Egaps) are lesser than IDIC and IDIC-O to imply an easier electronic transition. When contrasted to the IDIC-O, the findings indicate that its broad absorption spectrum had a redshift. The efficient HOMO → LUMO-based CT was investigated, and an open-circuit voltage (Voc) study is done on HOMOIDIC → LUMOAcceptor. All dyes have their Voc values lower than reference (IDIC-O) except IDIC-O-11 with a positive value. These lower reorganization energies (RE) for holes and electrons indicate a greater charge transfer (CT). When contrasted to the IDIC-O, the newly designed dyes have better characteristics for solar cell performance.

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Appendix
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Metadata
Title
On the quest for solar energy harvesters and nonlinear optics: a DFT exploration of A-D-D-A framework with varying sp2 hybridization
Authors
Cihat Güleryüz
Muhammad M. U. Rehman
Abrar U. Hassan
Zainab A. Abass
Ayesha Mohyuddin
Muddassar Zafar
Mohammed T. Alotaibi
Publication date
01-02-2025
Publisher
Springer US
Published in
Journal of Computational Electronics / Issue 1/2025
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-024-02240-y