Electronic Structure Calculations of Alkali Lead Iodide APbI3 (A=Li, Na, K, Rb or Cs) using Density Functional Theory (DFT) Method

The electronic structures of alkali lead iodide APbI3 (where A = Li, Na, K, Rb or Cs), as one type of all-inorganic perovskites, have been investigated by the first-principles calculations based on Density Functional Theory (DFT) using Quantum Espresso package. The calculation results show that thei...

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Bibliographic Details
Published in:Journal of physics. Conference series 2019-04, Vol.1204 (1)
Main Authors: Pitriana, P, Wungu, T D K, Herman, H, Hidayat, R
Format: Article
Language:English
Subjects:
Cesium
Density functional theory
Density of states
Electronic structure
Energy gap
First principles
Kinetic energy
Lattice parameters
Lithium
Mathematical analysis
Optimization
Perovskites
Photovoltaic cells
Rubidium
Semiconductor materials
Solar cells
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Summary:The electronic structures of alkali lead iodide APbI3 (where A = Li, Na, K, Rb or Cs), as one type of all-inorganic perovskites, have been investigated by the first-principles calculations based on Density Functional Theory (DFT) using Quantum Espresso package. The calculation results show that their electronic structures are slightly affected by the alkali atom A, leading to a slight variation in band gap and density of states (DOS) distribution. Prior to electronic structure calculations, the cell structures were optimized through the scheme of VC-relax calculation, including the optimization of kinetic energy cut-off and k-point. Their energy gaps were found to be in the range of 1.31 eV - 1.43 eV, despite their lattice parameters were significantly different ranging from 5.1 Å up to 6.3Å. In general, these calculation results show that these alkali lead iodide perovskites are semiconductor materials and applicable as a sunlight absorber in solar cells, as reported elsewhere.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1204/1/012107