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Journal of Materials Science
Erschienen in: Journal of Materials Science 21/2016

27.07.2016 | Original Paper

Electronic structure and photoabsorption property of pseudocubic perovskites CH3NH3PbX3(X = I, Br) including van der Waals interaction

verfasst von: Chol-Jun Yu, Un-Gi Jong, Mun-Hyok Ri, Gum-Chol Ri, Yong-Hyon Pae

Erschienen in: Journal of Materials Science | Ausgabe 21/2016

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Abstract

Using density functional theory with the inclusion of van der Waals (vdW) interaction, we have investigated electronic energy bands, density of states, effective masses of charge carriers, and photoabsorption coefficients of pseudocubic CH3NH3PbX3 (X = I, Br). Our results confirm the direct band gap of 1.49 (1.92) eV for X = I (Br) in the pseudocubic Pm phase with lattice constant of 6.324 (5.966) Å, being agreed well with experiment and indicating the necessity of vdW correction. The calculated photoabsorption coefficients for X = I (Br) have the onset at red (orange) color and the first peak around violet (ultraviolet) color in overall agreement with the experiment.
Vorheriger Artikel Rheology of fibrillated cellulose suspensions after surface modification by organic nanoparticle deposits
Nächster Artikel Structural, optical, and magnetic study of dilute magnetic semiconducting Co-doped ZnO nanocrystals synthesized using polymer-pyrolysis route

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Metadaten
Titel
Electronic structure and photoabsorption property of pseudocubic perovskites CH3NH3PbX3(X = I, Br) including van der Waals interaction
verfasst von
Chol-Jun Yu
Un-Gi Jong
Mun-Hyok Ri
Gum-Chol Ri
Yong-Hyon Pae
Publikationsdatum
27.07.2016
Verlag
Springer US
Erschienen in
Journal of Materials Science / Ausgabe 21/2016
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-016-0217-9

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