First-principles study of direct and indirect optical absorption in BaSnO3

We report first-principles results for the electronic structure and the optical absorption of perovskite BaSnO3 (BSO). BSO has an indirect fundamental gap, and hence, both direct and indirect transitions need to be examined. We assess direct absorption by calculations of the dipole matrix elements....

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Bibliographic Details
Published inApplied physics letters Vol. 112; no. 6
Main Authors Kang, Youngho, Peelaers, Hartwin, Krishnaswamy, Karthik, Van de Walle, Chris G.
Format Journal Article
LanguageEnglish
Published Melville American Institute of Physics 05.02.2018
Subjects
Absorption spectra
Applied physics
Barium stannate
Electronic structure
First principles
Mathematical analysis
Optical properties
Perovskites
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Summary:We report first-principles results for the electronic structure and the optical absorption of perovskite BaSnO3 (BSO). BSO has an indirect fundamental gap, and hence, both direct and indirect transitions need to be examined. We assess direct absorption by calculations of the dipole matrix elements. The phonon-assisted indirect absorption spectrum at room temperature is calculated using a quasiclassical approach. Our analysis provides important insights into the optical properties of BSO and addresses several inconsistencies in the results of optical absorption experiments. We shed light on the variety of bandgap values that have been previously reported, concluding that the indirect gap is 2.98 eV and the direct gap is 3.46 eV.
ISSN:0003-6951
1077-3118
DOI:10.1063/1.5013641