First-Principle Calculation of Ortorombic Phase CsBX3 Molecules (B= Pb and Sn, X = Br, Cl and I)
Sona Maulana Muhamad1, Pina Pitriana2* and Hasniah Aliah1

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

Perovskite solar cells are one generation of solar cells, which can convert solar energy into electrical energy. One of the interesting things about perovskite solar cells is the use of chemical compounds or inorganic metal halides (IMH) as their active ingredients. High efficiency related to the electronic structure of IMH as an active material. The electronic structure of IMH can be determined by computational methods through Density Functional Theory (DFT). In this study, the molecules tested were CsPbX3 (X = Br, Cl and I) molecules in the orthorhombic phase. In addition, calculations are performed using the Quantum Espresso software, by varying several parameters such as energy cut-off, k-point, and lattice parameters. From the results of optimization calculations on the three molecules, band gap values, DOS and PDOS were obtained on the CsPbX3 molecule (X = Br, Cl and I). The band gap energy value of CsPbX3 (X = Br, Cl and I) is 1.81 eV 1.70 eV and 1.83 eV respectively. On each electronic band structure has the same band gap energy value on the DOS curve. This shows that CsPbX3 (X = Br, Cl and I) can be used for perovskite semiconductor material in ortorombic phase.

Keywords: perovskite solar cells, DFT, band gap energy, CsPbX3

Topic: Symposium on Physics and Its Application