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- Title
Density Functional Theory Simulations of Semiconductors for Photovoltaic Applications: Hybrid Organic-Inorganic Perovskites and III/V Heterostructures.
- Authors
Even, Jacky; Pedesseau, Laurent; Tea, Eric; Almosni, Samy; Rolland, Alain; Robert, Cédric; Jancu, Jean-Marc; Cornet, Charles; Katan, Claudine; Guillemoles, Jean-François; Durand, Olivier
- Abstract
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.
- Subjects
DENSITY functional theory; SEMICONDUCTORS; PHOTOVOLTAIC power generation; INORGANIC compounds; PEROVSKITE analysis; HETEROSTRUCTURES
- Publication
International Journal of Photoenergy, 2014, p1
- ISSN
1110-662X
- Publication type
Article
- DOI
10.1155/2014/649408