On the quest for solar energy harvesters and nonlinear optics: a DFT exploration of A-D-D-A framework with varying sp2 hybridization
[ X ]
Tarih
2025
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
Anahtar Kelimeler
DFT, Electrophilicity, Energy gaps, Open-circuit voltage, Organic photovoltaics
Kaynak
Journal of Computational Electronics
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
24
Sayı
1
Künye
Güleryüz, C., Rehman, M. M. U., Hassan, A. U., Abass, Z. A., Mohyuddin, A., Zafar, M., Alotaibi, M. T. (2025). On the quest for solar energy harvesters and nonlinear optics: a DFT exploration of A-D-D-A framework with varying sp2 hybridization. Journal of Computational Electronics, 24(1). 10.1007/s10825-024-02240-y
