Exploring the influence of M-anion modifications on the physical properties of lead-free novel halide inorganic compounds Ba3MCl3 (M = N, P, As, Sb).

This study investigates the effects of M-anion modifications on lead-free halide inorganic compounds, specifically Ba3MCl3 (M = N, P, As, Sb), using DFT and SCAPS-1D software. It focuses on analyzing their optical, electronic, and structural properties. The lattice parameters for Ba3MCl3 were found to be a = 6.14, 6.44, 6.51, and 6.69 Å, respectively, which is consistent with previous research. Initially, GGA with the PBE functional theory was used. The materials displayed semiconductor characteristics, with direct band gaps of 0.551 eV for Ba3NCl3, 0.927 eV for Ba3PCl3, 0.980 eV for Ba3AsCl3, and 0.996 eV for Ba3SbCl3. Optical characteristics such as absorption, loss function, dielectric function, electrical conductivity, reflectance, and refractive index were also examined. Additionally, the SCAPS-1D software was exploited to thoroughly estimate the efficiency of absorber-based PV cell structures Ba3NCl3, Ba3PCl3, Ba3AsCl3, and Ba3SbCl3 with a CdS ETL layer at varying thicknesses, defect densities, and doping levels. QE and J-V characteristics were assessed, with maximum PCEs of 23.06%, 19.93%, 17.12%, and 15.71% for Ba3NCl3, Ba3PCl3, Ba3AsCl3, and Ba3SbCl3, respectively. These computational findings offer valuable insights for developing efficient, lead-free, durable, and cost-effective solar cells based on Ba3MCl3 compounds.