ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Probing azobenzene-like boron nitride triazoles for their photoswitching attributes through long range push–pull effects: a DFT study

Sadaf Noreen, Sajjad H. Sumrra, Ayesha Mohyuddin, Abrar U. Hassan, Islam H. El Azab, and Mohamed H. H. Mahmoud

Department of Chemistry, University of Gujrat, Gujrat, Pakistan

E-mail: sadafnoreen234@gmail.com

Received: 14 November 2024  Accepted: 29 March 2025

Abstract:

Boron nitride (BN) is an interesting material that can exhibit insulating properties in terms of photovoltaic (PV) properties as an absorber material like traditional semiconductors. The current study involves a hybrid density functional theory-based systematic designing of catenated triazole dyes (BACN1–BACN6) with incorporated BN units to explore their optical and photovoltaic properties. A significant push–pull effect is observed with their absorption maxima (λ_max) range of 635–1174 nm. Their gradually decreasing energy gaps also suggests their efficient electronic transitions within the visible light section. The dye BACN2 has the highest hardness (η) value (0.22 eV), indicating superior chemical stability, while dye BACN6 has the lowest η value (0.04 eV), suggesting relatively lower stability. Among the designed dyes, BACN1, BACN4, and BACN6 are expected to perform better due to their higher open circuit voltage (V_oc) values of 0.48–0.83 V and negative or small energy offsets. The dyes BACN2 and BACN3 have fewer possible electronic transitions, potentially limiting their light absorption range and impacting their performance. Future studies of current work can involve its experimental synthesis and characterization of such dyes, as well as their theoretical modeling to optimize their PV performance in tandem solar cell architectures.

Keywords: Boron Nitride; Fluorescent dyes; Fullerenes; Liquid Crystals; Organic Molecules in Materials Science; Optical Materials; Quantum optical; Photoswitching dyes; Catenated triazoles; Open circuit voltage; Push–pull effect

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-025-04079-4

Chemical Papers 79 (7) 4577–4595 (2025)