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

Supratik Kar, Natalia Sizochenko, Lucky Ahmed, Victor S. Batista, Jerzy Leszczynski

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

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.

Original languageEnglish
Pages (from-to)677-691
Number of pages15
JournalNano Energy
Volume26
DOIs
StatePublished - 1 Aug 2016

Keywords

  • Fullerene
  • Photovoltaics
  • Polymer solar cells
  • Power conversion efficiency
  • QSPR
  • Virtual screening

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