Abstract
Using density functional theory (DFT) based calculations, we propose a family of metastable, as-yet unmade V and Cr 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 ABO perovskites and ABBO 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 and Cr 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 and Cr 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.
- Received 10 September 2012
DOI:https://doi.org/10.1103/PhysRevB.86.165211
©2012 American Physical Society