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Computational Modeling and the Design of Perovskite Solar Cells

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Abstract

Materials modeling of solar cell absorbers has been developing rapidly in the last few decades, thanks to the capability of density functional theory to calculate total energies and electronic structures and the development of computational algorithms to determine optical properties, band offsets, and defects in semiconductors. We give a brief introduction to the materials systems and the computation of key parameters for photovoltaic application such as the bandgap, effective mass, and optical absorption. Then we take perovskite solar cells as an example, to show how one can understand and engineer real materials through high-throughput first-principles calculations. This is followed by a short perspective.

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Authors and Affiliations

  1. 1.School of Energy and Soochow Institute for Energy and Materials InnovationS (SIEMIS)Soochow UniversitySuzhouChina
  2. 2.Key Laboratory for Computational Physical Science (Ministry of Education)Fudan UniversityShanghaiChina

Section editors and affiliations

  • Cai-Zhuang Wang
    • 1
  • Christopher Wolverton
    • 2
  1. 1.Ames Laboratory and Department of PhysicsIowa State UniversityAmesUSA
  2. 2.Department of Materials Science and EngineeringNorthwestern UniversityEvanstonUSA

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