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

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 CH 3 NH 3 PbX 3 (X = I, Br). Our results confirm the direct ban...

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Bibliographic Details
Published in:Journal of materials science 2016-11, Vol.51 (21), p.9849-9854
Main Authors: Yu, Chol-Jun, Jong, Un-Gi, Ri, Mun-Hyok, Ri, Gum-Chol, Pae, Yong-Hyon
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry and Materials Science
Classical Mechanics
Color
Crystallography and Scattering Methods
Current carriers
Density functional theory
Electronic structure
Energy bands
Lattice parameters
Materials Science
Original Paper
Perovskites
Photoabsorption
Polymer Sciences
Solid Mechanics
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Summary: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 CH 3 NH 3 PbX 3 (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.
ISSN:0022-2461
1573-4803
DOI:10.1007/s10853-016-0217-9