Phys. Rev. B: Condens. Matter Mater. Phys, 31 October 2012, Vol.86(16)
Using density functional theory (DFT) based calculations, we propose a family of metastable, as-yet unmade V super(5+) and Cr super(6+) double perovskite compounds with low band gaps spanning much of the visible region of the solar spectrum. Through analysis of a related set of measured optical gaps of d super(0) ABO sub(3) perovskites and A sub(2) B' BO sub(6) double perovskites, an ad hoc procedure is developed to correct DFT and many-body perturbation theory gaps, bringing them into quantitative agreement with experiment for measured compounds, and predicting that V super(5+) and Cr super(6+) double perovskites would have gaps ranging from approximately 1.1 to 2.4 eV, significantly lower than previous materials studied in this class. DFT calculations also establish that these V super(5+) and Cr super(6+) compounds are likely able to be synthesized, either in bulk form or as epitaxial thin films. These compounds would comprise a new class of semiconducting double perovskites for potential use in solar energy conversion and other optoelectronic applications.
Catalysis (Homogeneous), Catalysis (Heterogeneous), Energy Storage (Including Batteries and Capacitors), Hydrogen and Fuel Cells, Defects, Charge Transport, Membrane, Materials and Chemistry By Design, Synthesis (Novel Materials), Synthesis (Self-Assembly), Synthesis (Scalable Processing)
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