Study of Diketo-Pyrrolo-Pyrrole Polymers for Photovoltaic Applications

TL;DR

This study uses density-functional theory to analyze diketo-pyrrolo-pyrrole polymers, identifying their potential as efficient electron transport materials in organic photovoltaic devices due to favorable electronic properties.

Contribution

It provides new insights into the electronic properties of DPP-based polymers, highlighting their potential for photovoltaic applications through computational analysis.

Findings

Some DPP polymers have LUCO energies comparable to C70-PCBM.

DPP homopolymer has an estimated band gap of around 1.2 eV.

DPP polymers show good conduction band dispersion.

Abstract

Using density-functional theory with the hybrid functional B3LYP, we investigate the electronic properties of polymers with diketo-pyrrolo-pyrrole (DPP) unit. We note that some of the polymers studied have LUCO energy similar to the C70-PCBM, or even lower, making them promising candidates for electron transport in organic photovoltaic devices. The homopolymer of DPP is predicted to have a band gap around 1.2 eV and shows a good dispersion of the conduction band.