Ab-Initio Calculation of Lead Alkaline Iodide CsBX3 (B = Pb and Sn , X = Cl, Br and I) Using Density Functional Theory Density (DFT) As Perovskite Solar Cell Active Material
Mochamad Rizki Azhar1, 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

Calculation of the electronic structure of lead iodide CsBX3 alkaline (B = Pb and Sn , X = Cl, Br and I) has been carried out using the Density Functional Theory (DFT). The material used is a metal halide perovskite used to absorb light in solar cells. The phase of structure used in this study is only the cubic. The electronic structure discussed includes the electronic band curve, the DOS (Density of States) curve, and the PDOS (Projected Density of States) curve. To find the electronic structure, several calculation optimizations were carried out, namely variations of the lattice constant, k-point, and energy cut-off. Optimization is carried out to get a structure with a minimum total energy value in order to achieve stability. From the dispersion curve, the band gap energy value for CsPbX3(X= Cl, Br and I) was 2,214 eV- 1,788 eV and 1,482 eV respectively. While for CsSnX3(X= Cl, Br and I) the band gap energy was 1,019 eV- 0,659 eV and 0,482 eV. This value applies to both the electronic band curve and the DOS. This shows that some crystals with the CsBX3 structure can be used as perovskite semiconductor materials.

Keywords: perovskite, cubic phase, band gap energy, semiconductor, solar cell

Topic: Symposium on Physics and Its Application