Towards improving the efficiency of organic solar cells by coarse-grained atomistic modeling of processing dependent morphologies

Ganesh Balasubramanian, Joydeep Munshi, Wei Chen, Teyu Chien

Research output: Contribution to journalArticlepeer-review

Abstract

Solar energy conversion to electricity using organic semiconductor materials is a complex process due to the underlying transport physics of electrons and photons. Experimental characterizations of the 3-dimensional (3D morphology of bulk heterojunction organic photovoltaics are challenging; the poor contrast of the reconstructed morphology due to weak electronic scattering of organic molecules is a major impediment for microstructural imaging by electron microscopy. Thus, enhancing the power-conversion efficiency (PCE) of organic solar cells requires predictive design of both material and processing parameters. To this end, large-scale coarse-grained molecular simulations are needed to probe the morphology of the nanostructures, to develop process-structure-performance correlations that assist in fundamental understanding of the physical mechanisms, and to simultaneously aid in selection and optimization of design parameters. Here, we summarize the outcomes from high-performance coarse-grained molecular dynamics simulations that are employed to mimic solvent evaporation and thermal annealing of typical bulk heterojunction solar cell active layers.

Original languageEnglish (US)
JournalComputing in Science and Engineering
DOIs
StateAccepted/In press - 2021

Keywords

  • Excitons
  • Morphology
  • Nanostructures
  • Photovoltaic cells
  • Photovoltaic systems
  • Physics
  • Production

ASJC Scopus subject areas

  • Computer Science(all)
  • Engineering(all)

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