Journal
Article title
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Abstracts
First principle calculations are carried out to investigate the structural, electronic and optical properties of cubic perovskites CsSnM_3 (M = Cl, Br, I). The theoretically calculated lattice constants are found to be in good agreement with the experimentally measured values as compared to previous calculations. It is found that these perovskites are direct band gap semiconductors. The electrons densities reveal strong ionic bonding between Cs and halide cations while strong covalent bonding between Sn and halide cations. Optical properties of these compounds like real and imaginary parts of the dielectric functions, refractive indices, extinction coefficients, reflectivities, optical conductivities and absorption coefficients are calculated. The direct band gap nature and high absorption power of these compounds in the infrared, visible and ultraviolet energy range predicts that these perovskites can be used in optical and optoelectronic devices working in this range of the spectrum.
Discipline
- 71.15.Ap: Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)
- 71.22.+i: Electronic structure of liquid metals and semiconductors and their alloys
- 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
Journal
Year
Volume
Issue
Pages
102-107
Physical description
Dates
published
2013-07
received
2012-11-13
(unknown)
2013-03-31
Contributors
author
- Materials Modeling Lab, Department of Physics, Hazara University, Mansehra, Pakistan
author
- Department of Physics, Islamia College University, Peshawar, Pakistan
author
- Materials Modeling Lab, Department of Physics, Hazara University, Mansehra, Pakistan
author
- Department of Physics, Islamia College University, Peshawar, Pakistan
author
- Department of Physics, Islamia College University, Peshawar, Pakistan
author
- Materials Modeling Lab, Department of Physics, Hazara University, Mansehra, Pakistan
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv124n120kz