SDF-based inverse process design of solar cells using molecular dynamics simulations

Umar Farooq Ghumman, Anton van Beek, Joydeep Munshi, Te Yu Chien, Ganesh Balasubramanian, Wei Chen*

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Despite their lower weight, cheaper production cost, and diminished demand of metals, Organic Photovoltaic Cells (OPVCs) have not replaced conventional solar cells. The reason for this is their relatively low power conversion efficiency that could be a consequence of a lack in understanding of the underlying physics. More specifically, the influence of processing conditions and microstructure morphology on OPVC performance is still an open research area. In a previous study, we presented a spectral density function (SDF)-based design framework to optimize material performance with respect to its quasi-random microstructure (such as an OPVC). However, to guarantee manufacturability, the influence of processing conditions to material performance needs to be considered. In this study we present a two-step inverse design scheme which first identifies the optimal key microstructure descriptor(s) and then the optimal processing conditions. Dividing the design problem in two steps greatly benefits tractability as it allows the use of SDF reconstruction to reduce the dimensionality of the processing conditions. Subsequently, fewer costly high fidelity coarse-grained molecular dynamics simulations (or physical experiments) are required to identify the optimal processing conditions. We apply the introduced framework to optimize the performance of an OPVC with respect to volume fraction (i.e., chemical compositions) and annealing temperature. The inverse design approach results in a potential ten-fold decrease in the computational cost compared to direct process-performance optimization.

Original languageEnglish (US)
Title of host publication47th Design Automation Conference (DAC)
PublisherAmerican Society of Mechanical Engineers (ASME)
ISBN (Electronic)9780791885390
DOIs
StatePublished - 2021
Event47th Design Automation Conference, DAC 2021, Held as Part of the ASME 2021 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference, IDETC-CIE 2021 - Virtual, Online
Duration: Aug 17 2021Aug 19 2021

Publication series

NameProceedings of the ASME Design Engineering Technical Conference
Volume3B-2021

Conference

Conference47th Design Automation Conference, DAC 2021, Held as Part of the ASME 2021 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference, IDETC-CIE 2021
CityVirtual, Online
Period8/17/218/19/21

Keywords

  • CGMD simulation
  • Inverse design
  • Processing optimization
  • PSP mapping
  • Spectral density function

ASJC Scopus subject areas

  • Mechanical Engineering
  • Computer Graphics and Computer-Aided Design
  • Computer Science Applications
  • Modeling and Simulation

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