Open AccessAb-initio calculation of cubic and tetragonal phase of CsPbI3 perovskite
Author(s) -
H R Shanaz,
Bebeh Wahid Nuryadin,
M N Subkhi,
Pina Pitriana,
H Aliah
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1869/1/012206
Subject(s) - tetragonal crystal system , band gap , perovskite (structure) , materials science , electronic structure , electronic band structure , ab initio , density of states , condensed matter physics , density functional theory , phase (matter) , chemistry , computational chemistry , optoelectronics , crystallography , physics , organic chemistry
A Study of The CsPbI 3 Two-Phase Electronic Structure Has Been Made Through Calculations Using the Density Functional Theory Method. Perovskite metal halide is used as a light-absorbing material on solar cells. This material has a high level of stability and an easy fabrication process. Also, the conversion efficiency has reached 10.1%. The two crystalline phases used are the cubic phase and the tetragonal phase. The electronic structure discussed includes the ribbon electronic curve, as well as the DOS (Density of States) curve, PDOS (Projected Density of States) curve. To find out the electronic structure, and optimization calculation is performed, namely variations in lattice constants, k-points, and cut-off energy. This optimization is done to get the structure with a minimum total energy so that its stability can be achieved. It is known that the bandgap energy value of the CsPbI 3 cubic is 1.44eV on the electronic and DOS curve curves. Whereas the band gap energy value of tetragonal CsPbI 3 is 0.6 eV on the electronic band curve and DOS as well. This shows that CsPbI 3 can be used for the perovskite semiconductor material.