Structural, photophysical and optoelectronic activity of triphenylamine-based push-pull chromophores: a theoretical study

Yahya, Mohamed
Suvitha, A.
Bouzıanı, Asmae
Triphenylamine was used as a donor and electron-withdrawing groups in different positions as terminal acceptor groups in order to design a series of push-pull chromophores (D1-5). The dyes were characterized via UV-vis spectroscopy and electric, absorption, and thermal studies. Based on the theoretical results, the electrochemical and optical investigations of D1-5 displayed reduced bandgap HOMO-LUMO energies. In addition, these compounds exhibited an electrical character, making them promising donor dyes for solar cell usage. The B3LYP/6-31G (d, p) basis set using the density functional theory (DFT) was applied in this study. The second-order NLO response was also investigated for D1-5 chromophores. D1-5 compounds have higher second-order nonlinear characteristics and a smaller HOMO-LUMO gap than electron-accepting groups ranging from ultraviolet to near-infrared. The thermodynamic properties were also calculated as a function of temperature in the 298.15 K range, including heat capacity, entropy, enthalpy, free energy, and zero-point energy.


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Citation Formats
M. Yahya, A. Suvitha, and A. Bouzıanı, “Structural, photophysical and optoelectronic activity of triphenylamine-based push-pull chromophores: a theoretical study,” OPTICAL AND QUANTUM ELECTRONICS, vol. 54, no. 12, pp. 0–0, 2022, Accessed: 00, 2022. [Online]. Available: