Impact of A-Cations Modified on the Structural, Electronic, Optical, Mechanical, and Solar Cell Performance of Inorganic Novel A 3 NCl 3 (A = Ba, Sr, and Ca) Perovskites

Recently, lead-free halide perovskites have exhibited outstanding optical absorption, enhanced stability, tunable bandgap, high carrier mobility, nontoxicity, availability of raw materials, and low cost. In this research, A-cations modified the structural, electronic, optical, mechanical, and solar cell performance of inorganic novel A3NCl3 (A = Ba, Sr, and Ca) perovskites, which were deeply investigated using DFT and SCAPS-1D simulation software. Initially, we employed the Perdew–Burke–Ernzerhof (PBE) and hybrid functional (HSE) within the quantum espresso theory framework. The electronic structures are utilized to analyze and provide explanations for the real and imaginary portions of the dielectric…

• DO
  Deanship of Scientific Research, King Khalid University

  Award: R.G.P.1/89/44
• UO
  University of Bisha