Language:
English
In:
Phys. Rev. B: Condens. Matter Mater. Phys, 31 October 2012, Vol.86(16)
Description:
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.
Keywords:
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)
ISSN:
10980121
E-ISSN:
1550235X
DOI:
10.1103/PhysRevB.86.165211
URL:
View record in SciTech Connect
Bookmarklink
