Ab-Initio Calculation of Cubic and Tetragonal Phase of CsPbI3 Perovskite
Hana Ramadhani Shanaz1, Hasniah Aliah1 and Pina Pitriana2

1Physics Department, Faculty of Science and Technology, UIN Sunan Gunung Djati Bandung, Jl. A. H. Nasution 105, Bandung, Indonesia.
2Physics Education Program Study, Faculty of Tarbiyah and Teacher Training, UIN Sunan Gunung Djati Bandung, Jl. A. H. Nasution 105, Bandung, Indonesia.

Abstract

A study of the electronic structure of two-phase CsPbI3 has been done through calculations using the density functional theory (DFT) 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. In this research, two crystalline phases of perovskite used are the cubic and the tetragonal phase. The electronic structure discussed includes the electronic band structure, as well as the DOS (Density of States) curve, and PDOS (Projected Density of States) curve. To find out the electronic structure, optimization of calculation parameters is performed, namely variations in lattice constants, k-points, and cut-off energy. This optimization is done to get the structure with minimum total energy so that its stability can be achieved. It is known that the bandgap energy value of the CsPbI3 cubic is 1.44eV on the electronic and DOS curve curves. Whereas the band gap energy value of tetragonal CsPbI3 is 0.6 eV. This shows that cubic phase of CsPbI3 as semiconductor material.

Keywords: CsPbI3, cubic and tetragonal phase, DFT, band gap energy, DOS, PDOS

Topic: Physics