density functional theory simulations of semiconductors for photovoltaic applications: hybrid organic-inorganic perovskites and iii/v heterostructures
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ID: 163740
2014
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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.
| Reference Key |
even2014internationaldensity
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| Authors | ;Jacky Even;Laurent Pedesseau;Eric Tea;Samy Almosni;Alain Rolland;Cédric Robert;Jean-Marc Jancu;Charles Cornet;Claudine Katan;Jean-François Guillemoles;Olivier Durand |
| Journal | construction and building materials |
| Year | 2014 |
| DOI |
10.1155/2014/649408
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| URL | |
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