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<p>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 (<i>BACN1</i>–<i>BACN6</i>) with incorporated BN units to explore their optical and photovoltaic properties. A significant <i>push–pull</i> effect is observed with their absorption maxima (<i>λ</i><sub>max</sub>) range of 635–1174&#xa0;nm. Their gradually decreasing energy gaps also suggests their efficient electronic transitions within the visible light section. The dye <i>BACN2</i> has the highest hardness (<i>η</i>) value (0.22&#xa0;eV), indicating superior chemical stability, while dye <i>BACN6</i> has the lowest <i>η</i> value (0.04&#xa0;eV), suggesting relatively lower stability. Among the designed dyes, <i>BACN1</i>, <i>BACN4</i>, and <i>BACN6</i> are expected to perform better due to their higher open circuit voltage (<i>V</i><sub>oc</sub>) values of 0.48–0.83&#xa0;V and negative or small energy offsets. The dyes <i>BACN2</i> and <i>BACN3</i> 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.</p>

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

  • 期刊论文

  • 发表日期：

    2025年5月19日

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

摘要

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 (λmax) 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 (Voc) 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.