Density Functional Theory Simulations of Semiconductors for Photovoltaic Applications: Hybrid Organic-Inorganic Perovskites and III/V Heterostructures
Jacky EvenUniversité Européenne de Bretagne, INSA, FOTON, UMR CNRS 6082, 20 avenue des Buttes de Coësmes, 35708 Rennes, FranceLaurent PédesseauUniversité Européenne de Bretagne, INSA, FOTON, UMR CNRS 6082, 20 avenue des Buttes de Coësmes, 35708 Rennes, FranceEric TeaInstitute of R&D on Photovoltaic Energy, UMR 7174, EDF-CNRS-Chimie ParisTech, 6 quai Watier, BP 49, 78401 Chatou Cedex, FranceSamy AlmosniUniversité Européenne de Bretagne, INSA, FOTON, UMR CNRS 6082, 20 avenue des Buttes de Coësmes, 35708 Rennes, FranceAlain RollandUniversité Européenne de Bretagne, INSA, FOTON, UMR CNRS 6082, 20 avenue des Buttes de Coësmes, 35708 Rennes, FranceC. RobertUniversité Européenne de Bretagne, INSA, FOTON, UMR CNRS 6082, 20 avenue des Buttes de Coësmes, 35708 Rennes, FranceJean‐Marc JancuUniversité Européenne de Bretagne, INSA, FOTON, UMR CNRS 6082, 20 avenue des Buttes de Coësmes, 35708 Rennes, FranceCharles CornetUniversité Européenne de Bretagne, INSA, FOTON, UMR CNRS 6082, 20 avenue des Buttes de Coësmes, 35708 Rennes, FranceClaudine KatanCNRS, Institut des Sciences Chimiques de Rennes, UMR 6226, 35042 Rennes, FranceJean‐François GuillemolesInstitute of R&D on Photovoltaic Energy, UMR 7174, EDF-CNRS-Chimie ParisTech, 6 quai Watier, BP 49, 78401 Chatou Cedex, FranceOlivier DurandUniversité Européenne de Bretagne, INSA, FOTON, UMR CNRS 6082, 20 avenue des Buttes de Coësmes, 35708 Rennes, France
2014en
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Annotatsiya
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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