<p>Non-toxic, inorganic metal halide cubic perovskites are the standard for commercializing optoelectronic and photovoltaic devices. Owing to their major significance, a comprehensive analysis of the structural, electronic and optical properties of AlSnX<sub>3</sub> (X = F, Cl, Br, and I) perovskites was performed utilizing <i>ab-initio</i> density-functional theory. The negative formation energies verify the examined materials’ thermodynamic stability. All the compounds exhibit semiconducting behaviour, with bandgaps of 0.305, 0.205, 0.120 and 0.213 eV calculated using the GGA-PBE functional, and corresponding bandgaps of 1.034, 0.896, 0.854 and 0.902 eV obtained using the Hybrid HSE06 functional for AlSnF<sub>3</sub>, AlSnCl<sub>3</sub>, AlSnBr<sub>3</sub> and AlSnI<sub>3</sub>, respectively. The confirmation of the semiconducting characteristics was achieved through the depiction of the density of states and the accurate assessment of atomic orbitals. All the perovskites have exceptional optical features in the visible spectrum, including excellent dielectric constant, refractive index, absorption capacities and conductivity. Additionally, AlSnF<sub>3</sub>, AlSnCl<sub>3</sub>, AlSnBr<sub>3</sub> and AlSnI<sub>3</sub> halides exhibit the largest absorption peak within the ultraviolet spectrum around 3.51 × 10<sup>5</sup> cm<sup>–1</sup> at 22.7 eV, 3.51 × 10<sup>5</sup> cm<sup>–1</sup> at 22.7 eV, 3.51 × 10<sup>5</sup> cm<sup>–1</sup> at 22.7 eV, and 3.77 × 10<sup>5</sup> cm<sup>–1</sup> at 19.3 eV, respectively. All of the investigated perovskites’ mechanical stability was confirmed using the bond stability standard. Moreover, its intrinsic stiffness, ductility, anisotropic characteristics and machinability are essential for enduring durability in fabrication processes. Thermodynamic evaluations confirmed the thermally stable nature of these perovskites throughout extensive ranges of temperature. This study’s findings revealed that AlSnX<sub>3</sub> (X = F, Cl, Br and I) perovskites could emerge as promising optical materials, and their synthesis in the upcoming days is highly anticipated.</p>

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Effect of halogen variation on the optoelectronic properties of AlSnX3 (X = F, Cl, Br and I) perovskites: a first-principles DFT investigation

  • Mushfique Azad Takin,
  • Md Rabbi Talukder,
  • Md Mafidul Islam,
  • Jehan Y Al-Humaidi,
  • Md Rasidul Islam

摘要

Non-toxic, inorganic metal halide cubic perovskites are the standard for commercializing optoelectronic and photovoltaic devices. Owing to their major significance, a comprehensive analysis of the structural, electronic and optical properties of AlSnX3 (X = F, Cl, Br, and I) perovskites was performed utilizing ab-initio density-functional theory. The negative formation energies verify the examined materials’ thermodynamic stability. All the compounds exhibit semiconducting behaviour, with bandgaps of 0.305, 0.205, 0.120 and 0.213 eV calculated using the GGA-PBE functional, and corresponding bandgaps of 1.034, 0.896, 0.854 and 0.902 eV obtained using the Hybrid HSE06 functional for AlSnF3, AlSnCl3, AlSnBr3 and AlSnI3, respectively. The confirmation of the semiconducting characteristics was achieved through the depiction of the density of states and the accurate assessment of atomic orbitals. All the perovskites have exceptional optical features in the visible spectrum, including excellent dielectric constant, refractive index, absorption capacities and conductivity. Additionally, AlSnF3, AlSnCl3, AlSnBr3 and AlSnI3 halides exhibit the largest absorption peak within the ultraviolet spectrum around 3.51 × 105 cm–1 at 22.7 eV, 3.51 × 105 cm–1 at 22.7 eV, 3.51 × 105 cm–1 at 22.7 eV, and 3.77 × 105 cm–1 at 19.3 eV, respectively. All of the investigated perovskites’ mechanical stability was confirmed using the bond stability standard. Moreover, its intrinsic stiffness, ductility, anisotropic characteristics and machinability are essential for enduring durability in fabrication processes. Thermodynamic evaluations confirmed the thermally stable nature of these perovskites throughout extensive ranges of temperature. This study’s findings revealed that AlSnX3 (X = F, Cl, Br and I) perovskites could emerge as promising optical materials, and their synthesis in the upcoming days is highly anticipated.