Computational design of low-band-gap double perovskites

Article

关键词: ELECTRONIC-STRUCTURE;    PHOTOCATALYTIC ACTIVITIES;    ROOM-TEMPERATURE;    PHASE-TRANSITION;    METAL-OXIDES;    NIOBATE;    SEMICONDUCTORS;    SUBSTITUTION;    SRTIO3;    SR;   

DOI  :  10.1103/PhysRevB.86.165211

来源: SCIE

【 摘 要 】

Using density functional theory (DFT) based calculations, we propose a family of metastable, as-yet unmade V5+ and Cr6+ 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(0) ABO(3) perovskites and A(2)B'BO6 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 V5+ and Cr6+ 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 V5+ and Cr6+ 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.

【 授权许可】

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