Tuning of some novel triphenylamine-based organic dyes for their potential application in dye-sensitized solar cells: A theoretical study

Abstract

Here, we have studied the structural and optoelectronic properties of three series of TPA-based dyes viz. TPA-BBTA, TPA-BTA and TPA-NBT by using density functional theory (DFT). The study is performed by introducing different electron-donating and electron-withdrawing substituents to the TPA-based dyes. Based on the optimized geometries, the relative energy alignment of the frontier molecular orbitals (MO) has been analyzed. The photoelectron spectra and photovoltaic properties have also been investigated with the TDDFT approach. Our study reveals that the dyes substituted with the N(CH3)2 and OC2H5 groups will show maximum photovoltaic efficiencies along with low ΔH-L values compared to the other substituted dyes. As a result, these dyes will act as potential candidates for fabrication of dye sensitized solar cells (DSSCs).