Experimental and Computational Study of Triphenylamine Dyes for Photovoltaic Cell Applications

Abstract

We investigate a new family of the triphenylamine dyes by the help of quantum physics computations relaying on density functional theory (DFT) including time dependent-density functional theory (TD-DFT) calculations. We examine the distributions of molecular orbitals, the light collection efficiency, the absorption properties, the oscillator forces, the electronic excitation energy, and the injection driving forces. Among others, we reveal that the organic dyes involve a narrow band gap and good optical behaviors. Moreover, we approach the photovoltaic features of such novel materials. We find that they exhibit the capacity to inject the electrons into the conduction band. We expect that the obtained results could support the applications of such materials in solar energy productions. © 2023 EDP Sciences.