Computational screening of triphenylamine-based star-shaped molecules: Insights into electronic and optical properties for organic photovoltaic

The 10th EuChemS Chemistry Congress, Antwerp, Belçika, 12 - 16 Temmuz 2026, ss.144, (Özet Bildiri)

CAI - D2 - O19

Computational screening of triphenylamine-based star-shaped molecules: Insights into electronic

and optical properties for organic photovoltaic

Pinar Seyitdanlioglu1, Hilal Kalkan2, Baris Temelli1

1Hacettepe University, Turkiye; 2Gazi University, Turkiye

Star-shaped π-conjugated small-molecule donors have attracted increasing interest in organic photovoltaic

(OPV) research due to their broad light absorption ranges, isotropic charge transport, and favorable filmforming

properties. However, systematic studies elucidating the role of terminal acceptor engineering within a

fixed star-shaped π-congugated core architecture remain limited. In this work, a rational computational design

and screening study of triphenylamine (TPA)-based star-shaped donor molecules is presented with the aim of

revealing structure–property relationships relevant to OPV performance1,2.

A molecular library consisting of six star-shaped donor molecules sharing the same three-armed TPA core and

π-bridging units, but differing in their terminal heteroaromatic acceptor groups, was designed. Ground-state

geometries were optimized using density functional theory (DFT), and frontier molecular orbital energy levels

(HOMO/LUMO), band gaps, and charge-transport-related reorganization energies were determined. Timedependent

density functional theory (TD-DFT) calculations were performed to investigate optical and excitedstate

properties.

The results demonstrate that terminal acceptor units play a decisive role in governing the electronic structure

and photophysical behavior of star-shaped donors. This study demonstrates that terminal acceptor engineering

constitutes a key molecular parameter in the rational design of star-shaped OPV donors and clearly highlights

the effectiveness of computational screening in guiding material selection prior to synthesis. The presented

findings provide a robust theoretical framework for the development and experimental validation of nextgeneration

star-shaped donor materials.

Keywords: Organic photovoltaics, star-shaped molecules, triphenylamine, DFT, TD-DFT, computational

screening

Acknowledgements: The computations carried out in this study were performed using the TRUBA resources

of the TÜBİTAK ULAKBİM High Performance Computing Center. This work was supported by the Gazi

University Scientific Research Projects Coordination Unit (BAP Project No: 10789).

1Chen, Y.; Wan, X.; Long, G. Acc. Chem. Res. 2013, 46, 2645–2655.

2 Pan, Y. Q.; Sun, G. Y. ChemSusChem 2019, 12, 4570–4600.