A Spectral Density Function Approach for Active Layer Design of Organic Photovoltaic Cells

Umar Farooq Ghumman, Akshay Iyer, Rabindra Dulal, Joydeep Munshi, Aaron Wang, Teyu Chien, Ganesh Balasubramanian, Wei Chen*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


Organic photovoltaic cells (OPVCs), having received significant attention over the last decade, are yet to be established as viable alternatives to conventional solar cells due to their low power conversion efficiency (PCE). Complex interactions of several phenomena coupled with the lack of understanding regarding the influence of fabrication conditions and nanostructure morphology have been major barriers to realizing higher PCE. To this end, we propose a computational microstructure design framework for designing the active layer of P3HT:PCBM based OPVCs conforming to the bulk heterojunction (BHJ) architecture. The framework pivots around the spectral density function (SDF), a frequency space microstructure characterization, and reconstruction methodology, for microstructure design representation. We validate the applicability of SDF for representing the active layer morphology in OPVCs using images of the nanostructure obtained by cross-sectional scanning tunneling microscopy and spectroscopy (XSTM/S). SDF enables a low-dimensional microstructural representation that is crucial in formulating a parametric-based microstructure optimization scheme. A level-cut Gaussian random field (GRF, governed by SDF) technique is used to generate reconstructions that serve as representative volume elements (RVEs) for structure-performance simulations. A novel structure-performance (SP) simulation approach is developed using a physics-based performance metric, incident photon to converted electron (IPCE) ratio, to account for the impact of microstructural features on OPVC performance. Finally, a SDF-based computational IPCE optimization study incorporating only three design variables results in 36.75% increase in IPCE, underlining the efficacy of the proposed design framework.

Original languageEnglish (US)
Article number111408
JournalJournal of Mechanical Design, Transactions of the ASME
Issue number11
StatePublished - Nov 1 2018

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Computer Science Applications
  • Computer Graphics and Computer-Aided Design


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