International Journal of Photoenergy (Jan 2014)

Density Functional Theory Simulations of Semiconductors for Photovoltaic Applications: Hybrid Organic-Inorganic Perovskites and III/V Heterostructures

  • Jacky Even,
  • Laurent Pedesseau,
  • Eric Tea,
  • Samy Almosni,
  • Alain Rolland,
  • Cédric Robert,
  • Jean-Marc Jancu,
  • Charles Cornet,
  • Claudine Katan,
  • Jean-François Guillemoles,
  • Olivier Durand

DOI
https://doi.org/10.1155/2014/649408
Journal volume & issue
Vol. 2014

Abstract

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Potentialities of density functional theory (DFT) based methodologies are explored for photovoltaic materials through the modeling of the structural and optoelectronic properties of semiconductor hybrid organic-inorganic perovskites and GaAs/GaP heterostructures. They show how the properties of these bulk materials, as well as atomistic relaxations, interfaces, and electronic band-lineups in small heterostructures, can be thoroughly investigated. Some limitations of available standard DFT codes are discussed. Recent improvements able to treat many-body effects or based on density-functional perturbation theory are also reviewed in the context of issues relevant to photovoltaic technologies.