AN IN-DEPTH INVESTIGATION OF THE COMBINED OPTOELECTRONIC AND PHOTOVOLTAIC PROPERTIES OF LEED-FREE PEROVSKITE SOLAR CELLS USING DFT AND SCAPS-1D FARMEWORKS.

Abstract

In last years, ABX3 halide perovskite materials have spread widely in the world of photovoltaic solar cells as absorbers layer, and this is what attracted the interest of many scientists for made it a subject of a lot of scientific research. In our work, we study the structural, electronic, elastic and optical properties of Sodium hexa-fluorosilicate NaSiF3 utilizing Material Studio software based on density functional theory (DFT) calculations using CASTEP. The results obtained after studying the computed elastic and mechanical properties of the NaSiF3 cubic structure indicate that this material possesses high mechanical stability. The optical properties reveal a strong absorption in the ultraviolet (UV) region. The electronic properties demonstrate that NaSiF3 has indirect band gap semiconductor (R-ℾ), making it appropriate for applications as photo-detectors. We have simulated also using SCAPS software the electronic behavior of NaSiF3-based solar cell.