An extensive investigation of structural, electronic, and optical properties of inorganic perovskite Ca3AsCl3 for photovoltaic and optoelectronic applications: A first-principles approach using Quantum ATK tool

Perovskite-based solar cells have been researched for quite some time with the highest reported values of power conversion efficiencies at around 30.9 %. However, commonly investigated materials like lead halide perovskites, mixed halide perovskites, and tin-based perovskites have challenged researchers in terms of stability, toxicity, scalability, etc. In an attempt to overcome these limitations, we have conducted in-depth studies on perovskite material, i.e. Ca3AsCl3 using the QuantumATK Tool to establish its adaptability to solar cell applications. This material's mechanical stability has been established using the Born-Huang criteria. While analyzing electronic properties, Ca3AsCl3 possessed a direct energy bandgap of 1.742 eV. At 3.2 eV, the dielectric constant values, susceptibility, optical conductivity, and polarizability are reported to be 5.06, 4.06, 1.748 x 103 AV- 1cm- 1, and 6.859 x 10- 39 C m2V- 1 respectively. Current density values calculated using the FE model for the Ca3AsCl3-based perovskite Solar Cell (PSC) designed through the LCAO Device calculator, are in excellent agreement with those obtained from the SCAPS 1D model. The obtained values of the mechanical, electrical, optical, and structural properties of Ca3AsCl3 suggest promising applications in solar cells, optoelectronic devices, and a wide range of flexible electronic devices.