Hydrostatic pressure-induced transformations and multifunctional properties of Francium-based halide perovskite FrCaCl3: Insights from first-principles calculations

• Published in: Heliyon Vol. 10; no. 13; p. e34059
• Main Authors: Ahmed, Md Istiaque, Biswas, Arpon, Asif, Tariqul Islam, Saiduzzaman, Md, Islam, Minhajul
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 15.07.2024; Elsevier
• Subjects: Electronic band structure; Halide perovskite; Hybrid HSE06; Mechanical properties; Optical functions; Mechanical properties; Halide perovskite; Hybrid HSE06; Electronic band structure; Optical functions
• ISSN: 2405-8440; 2405-8440
• DOI: 10.1016/j.heliyon.2024.e34059

Under varying hydrostatic pressures ranging from 0 to 150 GPa, first-principles calculations were conducted to investigate the structural, electronic, bonding, optical, elastic, and mechanical characteristics of the Lead (Pb)-free halide perovskite FrCaCl3 using both the GGA and hybrid HSE06 parameterized density functional theory (DFT). Since the FrCaCl3 cubic perovskite has not yet been synthesized experimentally, its structural and thermodynamic stabilities are confirmed by the Goldschmidt tolerance factor, the octahedral factor, and the formation energy. The induction of pressure has caused a simultaneous decrease in both the lattice parameters and the electronic band gap. Applying the hybrid HSE06 potential refines the accuracy of the band gap, with values decreasing from 5.705 to 2.618 eV from 0 to 150 GPa pressure, suggesting improved optoelectronic attributes. Employing pressure facilitates the formation of stronger chemical bonds characterized by reduced bond lengths. The investigation of optical functions demonstrates that with increased pressure ranging to 150 GPa, the optical conductivity along with the absorption coefficient is oriented towards the low-energy region. The FrCaCl3 perovskite has the prospect to be used in X-ray imaging and other fields of nuclear medicine and diagnostics as it contains the radioactive element Francium (Fr). Additionally, it is found via the study of mechanical characteristics that FrCaCl3 is mechanically stable under various applied pressure, and adding pressure makes it more ductile as well as more anisotropic. [Display omitted] •The stable cubic phase of FrCaCl3 perovskite is predicted by employing both the GGA and hybrid HSE06 parameterized density functional theory (DFT) for the first time.•Optical properties shift towards low-energy regions under pressure, suggesting advanced optoelectronic performance.•FrCaCl3, containing radioactive Francium, shows promise for X-ray imaging and nuclear medicine applications.•FrCaCl3 remains mechanically stable and becomes more ductile and anisotropic under varying pressure.