Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell acceptors. (August 2016)

• Record Type: Journal Article
• Authors: Kar, Supratik; Sizochenko, Natalia; Ahmed, Lucky; Batista, Victor S.; Leszczynski, Jerzy
• Is Part Of: Nano energy. Volume 26(2016:Aug.)
• Page Start: 677
• Page End: 691
• Publication Date: 2016-08
• Subjects: Fullerene -- Power conversion efficiency -- Polymer solar cells -- Photovoltaics -- QSPR -- Virtual screening; Nanoscience -- Periodicals; Nanotechnology -- Periodicals; Nanostructured materials -- Periodicals; Power resources -- Technological innovations -- Periodicals; Nanoscience; Nanostructured materials; Nanotechnology; Power resources -- Technological innovations; Periodicals; 621.042
• DOI: 10.1016/j.nanoen.2016.06.011
• Languages: English
• ISSNs: 2211-2855

Abstract

Abstract: The power conversion efficiency (PCE) of pure polymer solar cells (PSCs) remains low, although significantly higher values could be achieved by using PSCs as carrier donors in conjunction with composite fullerene derivative (FD) acceptors. Significant resources, however, are required to experimentally develop and screen FDs that may serve as efficient acceptors in PSCs. Often, the materials are expensive, the methods are time consuming, and the production processes can generate toxic hazards. As an alternative approach, we introduce a quantitative structure-property relationship (QSPR) model for predicting the PCE of 59 FDs, including both C60 and C70 FDs. The QSPR model enables identification of the essential structural attributes necessary for quantifying the molecular prerequisites of diverse FDs, chiefly responsible for high PCE of PSC acceptors in composition with poly(3-hexylthiophene) (P3HT). The identified properties and structural fragments are particularly valuable for guiding future synthetic efforts for development of FDs with improved power conversion efficiency. Furthermore, a large number of FDs are collected to generate a database. Virtual screening of the database employing the developed QSPR model allows for identification of nine FDs with higher PCE than previously studied FDs. Graphical abstract: Highlights: Critical structural attributes for photoconversion efficienct FDs as PSC acceptors in composition with P3HT are explored. Identified structural fragments could guide in design and synthesis of efficient FDs. The model is a tool to screen wide range of C60 and C70 FDs as efficient PSC acceptors. Virtual screening of 169 FDs identified nine lead FDs as PSC acceptor with promising PCE values.