Issue 59, 2018, Issue in Progress

Rational design of near-infrared dyes based on boron dipyrromethene derivatives for application in organic solar cells

Abstract

With the aim to further improve the light-absorption efficiency of organic solar cells (OSCs), we have designed a series of novel pyrrolopyrrole boron dipyrromethene (BODIPY) derivatives by replacing the sulfur atom and introducing different fused aromatic heterocycle end-caps. The optical, electronic, and charge transporting properties of the designed molecules have been systematically investigated by applying density functional theory (DFT) and time-dependent DFT (TD-DFT) methodologies. The calculated the frontier molecular orbital (FMO) energies and spectral properties showed that the designed molecules exhibit narrower band gaps and strong absorption in the red/near-infrared (NIR) region, which led to the higher light-absorbing efficiency. Furthermore, the calculated reorganization energies show that the designed molecules are expected to be promising candidates for hole and/or electron transport materials. The results reveal that the designed molecules can serve as high-efficiency red/NIR-active donor materials as well as hole and/or electron transport materials in OSC applications.

Graphical abstract: Rational design of near-infrared dyes based on boron dipyrromethene derivatives for application in organic solar cells

Supplementary files

Article information

Article type
Paper
Submitted
20 Aug 2018
Accepted
20 Sep 2018
First published
02 Oct 2018
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2018,8, 33659-33665

Rational design of near-infrared dyes based on boron dipyrromethene derivatives for application in organic solar cells

M. Zhang and R. Jin, RSC Adv., 2018, 8, 33659 DOI: 10.1039/C8RA06940A

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