First-Principles Study of the Structural, Mechanical, and Electronic Properties of Ba3AsCl3 Perovskite for Optoelectronics and Solar Cell Applications
DOI:
https://doi.org/10.56919/usci.2544.008Keywords:
Perovskites, Ba₃AsCl₃, DFT, Optoelectronics, Solar CellAbstract
Inorganic lead-free halide perovskites with the A3BX3 structure have recently attracted considerable attention in recent years due to their excellent optoelectronic properties. Ba₃AsCl₃, a pnictogen-based inorganic halide perovskite, emerges as a promising candidate owing to the chemical stability of barium-based crystal structures and the potential of arsenic-derived compounds to exhibit favourable electronic structures. This study presents a detailed first-principles calculation of the structural, elastic, mechanical, and electronic properties of Ba3AsCl3 inorganic lead-free perovskite using the Quantum Espresso code. The generalized gradient approximation (GGA) with Perdew–Burke–Ernzerhof (PBE) functional was used to determine the electron exchange and correlation energy. Geometry optimization and variable-cell relaxation verify the stability of the compound in its cubic phase with an optimized lattice parameter of 6.49 . This is in good agreement with available theoretical data. The calculated elastic constants indicate that Ba₃AsCl₃ is mechanically stable with a shear modulus of 16.03 GPa, a Young modulus of 40.01 GPa, and a bulk modulus of 27.01GPa. The calculated machinability index, Hardness, and anisotropy index indicate that Ba₃AsCl₃ has a high machinability index, moderately hard and anisotropic in nature, while Poisson's ratio of 0.251 and the negative value of the Cauchy pressure indicate that it is slightly brittle in nature. Electronic properties investigation reveals that Ba₃AsCl₃ is a direct band gap semiconductor with a band gap value of 0.934eV (with SOC) and 0.976 eV (without SOC). The density of states (DOS) and PDOS show the conduction band minimum, and the valence band maximum located along the high symmetry point Γ, and the contributions of the orbitals in the electronic state. Ba3AsCl3’s bandgap enables near-infrared absorption and efficient charge generation. Overall, this study offers valuable insights into the properties of Ba3AsCl3, suggesting potential for optoelectronics and solar cell applications.
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