Oxychalcogenide Perovskite Solar Cells: A Multiscale Design Approach

Heesoo Park, Ahmer A.B. Baloch, El Tayeb Bentria, Sergey N. Rashkeev, Fahhad H. Alharbi, Fedwa El-Mellouhi

Research output: Contribution to journalArticle


Herein, a multiscale approach is used to design solar cells with oxychalcogenide perovskite absorbers by combining atomistic calculations and macroscale device simulations and optimization. The method involves the computation of charge carrier recombination time as well as the carriers' scattering time where lattice dynamics and multiple carrier scattering mechanisms are taken into account. Based on microscopically calculated parameters for the oxychalcogenide perovskites, a multiproperty optimization is performed to maximize the power conversion efficiency of the full device. This approach allows identifying optimal designs of some potential oxychalcogenide perovskite solar cells comprehensively. Herein, the methodology opens opportunities to accelerate lab realization and fabrication of solar cells with oxychalcogenide perovskite absorbers. Furthermore, the presented approach combines several general methods, and it should be highly beneficial in saving time and cost of device fabrication and optimization.

Original languageEnglish
Article number1900766
JournalEnergy Technology
Issue number4
Publication statusPublished - 1 Apr 2020



  • charge transport
  • density functional theory
  • multiscale modeling
  • oxychalcogenide perovskites
  • photovoltaics

ASJC Scopus subject areas

  • Energy(all)

Cite this