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Spiro based hole transporting materials improving optical and photoelectric properties for perovskite solar cells
Author(s)
Maqsood, Nimra
Ahmed, Numan
Asif, Areeba
Sabir, Muhammad Zohaib
Ayub, Ali Raza
Date Issued
September 1, 2026
Type
Article
Abstract
The geometrical, optoelectronic, and photovoltaic characteristics of the spiro-based molecules were studied using density functional theory (DFT) with the B3LYP/6–31 G (d,p) level of theory. The computed results for all the designed molecules (SP1-SP10) based on spiro core using different acceptors through thiophene bridging showed that they are more promising for perovskite solar cells. The newly incorporated moieties in the hole-transporting materials exhibit more negative HOMO energies (−4.70 to − 4.89 eV) and smaller band gaps (1.34–2.12 eV) than the reference compound (HOMO = − 4.65 eV; band gap = 3.51 eV), indicating improved charge-transport characteristics. The designed molecules have higher VOC (1.23 V to 1.42 V) than the reference molecule (1.18 V). Overall, spiro-based hole-transporting materials enhance the optoelectronic properties of perovskite solar cells and will build on ideas about their applications and enhance the performance of spiro-based molecules in photovoltaic solar cells.
Citation
Solar Energy, 315, 2026