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International Journal of Photoenergy
Volume 2014, Article ID 649408, 11 pages
Research Article

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

1Université Européenne de Bretagne, INSA, FOTON, UMR CNRS 6082, 20 avenue des Buttes de Coësmes, 35708 Rennes, France
2Institute of R&D on Photovoltaic Energy, UMR 7174, EDF-CNRS-Chimie ParisTech, 6 quai Watier, BP 49, 78401 Chatou Cedex, France
3CNRS, Institut des Sciences Chimiques de Rennes, UMR 6226, 35042 Rennes, France

Received 5 November 2013; Accepted 7 February 2014; Published 2 June 2014

Academic Editor: Patrick Meyrueis

Copyright © 2014 Jacky Even et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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.