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Phonon properties calculation of inorganic perovskite CsSnX3 (X=Cl, Br, I) in cubic phase using density functional theory (DFT)
In this study, phonon dispersion and Phonon Density of States (PHDOS) of inorganic perovskite were calculated using density functional theory (DFT) method via Quantum ESPRESSO's software. Optimization of some calculation parameters such as cut-off energy and k-point have been done to ensure min...
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Main Authors: | , , |
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Format: | Conference Proceeding |
Language: | English |
Subjects: | |
Online Access: | Get full text |
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Summary: | In this study, phonon dispersion and Phonon Density of States (PHDOS) of inorganic perovskite were calculated using density functional theory (DFT) method via Quantum ESPRESSO's software. Optimization of some calculation parameters such as cut-off energy and k-point have been done to ensure minimum total energy of perovskite molecule. Based on the result, inorganic perovskite CsSnX3 (X=Cl, Br, I) in cubic phase was unstable molecules because there are some negative (imaginary) frequencies. From these results, further investigation is necessary to the opportunities of the CsSnX3 (X=Cl, Br, I) as solar cell active material. |
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ISSN: | 0094-243X 1551-7616 |
DOI: | 10.1063/5.0118930 |