Exploring the influence of hydrostatic pressure on the structural and optoelectronic behavior of cubic A3PCl3 (A = Mg, Ca) perovskite for solar cell applications
Asadul Islam Shimul , Md Mezbahul Haque , Avijit Ghosh , Nasser S. Awwad , Hala A. Ibrahium
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引用次数: 0
Abstract
This study utilizes first-principles simulations to investigate the optoelectronic properties of lead-free halide A3PCl3 (A = Mg, Ca) perovskites subjected to hydrostatic pressures from 0 to 60 GPa. As pressure increases, both the lattice parameter and cell volume decrease, indicating structural compression of the material. At ambient pressure, Mg3PCl3 and Ca3PCl3 demonstrate band gaps of 2.227 eV and 1.801 eV, respectively, indicating their potential for optoelectronic applications. The materials meet the Born stability criteria for mechanical stability throughout the examined pressure range, thereby confirming their stability under hydrostatic conditions. The perovskites demonstrate anisotropic elastic properties and possess high ductility, mechanical stability, and resistance to plastic deformation, all of which are improved under pressure. The mechanical analysis indicates that the materials maintain ductility and mechanical stability, exhibiting increased ductility with rising pressure. The optical properties were computed over the 0–35 eV energy spectrum under multiple pressures. Additionally, the optimized DFT values were employed in the proposed device construction FTO/ZnO/Mg3PCl3/Cu2O/Ni and FTO/ZnO/Ca3PCl3/Cu2O/Ni configurations attained optimal power conversion efficiencies (PCE) of around 15.29 % and 23.2 %, respectively, providing a safer, lead-free alternative to conventional Pb-based perovskites. Both materials exhibit remarkable ductility and compressive resistance, with bulk moduli substantially exceeding those of other perovskites such as CsPbX3 and Sr3AsCl3. The amalgamation of mechanical stability, superior ductility, and pressure resilience renders Mg3PCl3 and Ca3PCl3 exemplary candidates for applications necessitating both high optoelectronic performance and durability under fluctuating pressure conditions.
期刊介绍:
Optics Communications invites original and timely contributions containing new results in various fields of optics and photonics. The journal considers theoretical and experimental research in areas ranging from the fundamental properties of light to technological applications. Topics covered include classical and quantum optics, optical physics and light-matter interactions, lasers, imaging, guided-wave optics and optical information processing. Manuscripts should offer clear evidence of novelty and significance. Papers concentrating on mathematical and computational issues, with limited connection to optics, are not suitable for publication in the Journal. Similarly, small technical advances, or papers concerned only with engineering applications or issues of materials science fall outside the journal scope.