NDLI: Ab-initio calculation of $APbI_{3}$ (A=Li, Na, K, Rb and Cs) perovskite crystal and their lattice constants optimization using density functional theory

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Ab-initio calculation of $APbI_{3}$ (A=Li, Na, K, Rb and Cs) perovskite crystal and their lattice constants optimization using density functional theory

Content Provider	Scilit
Author	Pitriana, P. Wungu, T. D. K. Hidayat, R. Herman, H.
Copyright Year	2019
Description	Journal: Journal of Physics: Conference Series Halide perovskite materials $APbI_{3}$ (with A is inorganic alkaline cation) have received many attentions in some recent years related to the rapid progress of perovskite solar cells. Particularly, $CsPbI_{3}$ perovskite has been much investigated due to relatively more stable in comparison to other inorganic cation while its energy conversion efficiency has reached 10.5%. In this study, we report our calculation results of the geometric structure and the electronic structure of these inorganic perovskites with various alkaline cation. The calculations were performed by employing the Density Functional Theory (DFT) method using Quantum Espresso computational software package. The calculation employed variable-cell relaxation algorithm (vc-relax) to obtain the lowest total energy value and the corresponding Density of States (DOS). In addition, Ultrasoft pseudopotentials and PBE exchange-correlation functions were used. The cut-off of kinetic energy was set at 40 Rydberg and the k-point was set at 5x5x5. The computation results lead to the energy gap range in 1.40 eV to 1.46 eV. In addition, there is also an agreement between the electronic band structures and the DOS distribution pattern for optimum lattice constant.
Related Links	https://iopscience.iop.org/article/10.1088/1742-6596/1170/1/012023/pdf
ISSN	17426588
e-ISSN	17426596
DOI	10.1088/1742-6596/1170/1/012023
Journal	Journal of Physics: Conference Series
Issue Number	1
Volume Number	1170
Language	English
Publisher	IOP Publishing
Publisher Date	2019-03-01
Access Restriction	Open
Subject Keyword	Journal: Journal of Physics: Conference Series Condensed Matter Physics
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy

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