Density Functional Theory Simulations of Semiconductors for Photovoltaic Applications: Hybrid Organic-Inorganic Perovskites and III/V Heterostructures - Archive ouverte HAL
Article Dans Une Revue International Journal of Photoenergy Année : 2014

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

Claudine Katan

Résumé

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.
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hal-01004650 , version 1 (11-06-2014)

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Jacky Even, Laurent Pedesseau, Eric Tea, Samy Almosni, Alain Rolland, et al.. Density Functional Theory Simulations of Semiconductors for Photovoltaic Applications: Hybrid Organic-Inorganic Perovskites and III/V Heterostructures. International Journal of Photoenergy, 2014, 2014, pp.649408. ⟨10.1155/2014/649408⟩. ⟨hal-01004650⟩
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