Article ID Journal Published Year Pages File Type
7998934 Journal of Alloys and Compounds 2015 23 Pages PDF
Abstract
Quaternary-ordered double perovskite A2MM′O6 (M = Mo,W) semiconductors are a group of materials with a variety of photocatalytic and optoelectronic applications. An analysis focused on the optoelectronic properties is carried out using first-principles density-functional theory with several U orbital-dependent one-electron potentials applied to different orbital subspaces. The structural non-equivalence of the atoms resulting from the symmetry has been taken in account. In order to analyze optical absorption in these materials deeply, the absorption coefficients have been split into inter- and intra-non-equivalent species contributions. The results indicate that the effect of the A and M′ atoms on the optical properties are minimal whereas the largest contribution comes from the non-equivalent O atoms to M transitions.
Related Topics
Physical Sciences and Engineering Materials Science Metals and Alloys
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