Calculated optical properties of BTTzR donor molecule and its derivatives

TL;DR

This study uses density functional theory to analyze the optical absorption properties of a novel BTTzR molecule and its derivatives, revealing shifts in absorption peaks that enhance their potential as electron donors in organic solar cells.

Contribution

First computational analysis of BTTzR derivatives showing how structural modifications affect optical properties for solar cell applications.

Findings

Addition of oligothiophene chains causes red-shift and blue-shift in absorption peaks.

Enhanced panchromaticity in visible spectrum due to structural modifications.

Potential of derivatives as improved electron-donor materials in organic photovoltaics.

Abstract

In this work, we study the light absorption properties of a novel molecule (BTTzR) and its more extended derivatives, which hold promise as electron-donor material in organic solar cells. By employing density functional theory, we observe that the addition of two and three oligothiophene chains to the central benzene ring of the benzo[1,2-b:4,5-b']dithiophene (BDT-T) leads to both a red-shift of the existing peaks and, interestingly, to the development of new blue-shifted features, an effect that can certainly increase the panchromaticity of the molecule in the visible spectral range.