Exploring the influence of pressure-induced semiconductor-to-metal transition on the physical properties of cubic perovskites FrXCl3 (X = Ge and Sn)

Exploring the influence of pressure-induced semiconductor-to-metal transition on the physical properties of cubic perovskites FrXCl3 (X = Ge and Sn)

Available online 17 March 2024 | Asif Hosen, Md. Rasidul Islam, Shahriar Haque Badhan
This study investigates the structural, electronic, optical, and mechanical properties of non-toxic, francium-based halide perovskites FrXCl₃ (X = Ge, Sn) under hydrostatic pressure using density functional theory (DFT). The results show that increasing pressure causes the Fr–Cl and Ge(Sn)–Cl bonds to shorten and strengthen, leading to a linear reduction in the band gap and a transition from a semiconductor to a metallic state. Both compounds are direct band-gap semiconductors, and pressure-induced changes result in a higher electronic density of states near the Fermi level, enhancing optoelectronic performance. The dielectric constant, absorptivity, and reflectivity increase with pressure, and absorption spectra exhibit a redshift under higher pressure. These findings suggest that FrXCl₃ (X = Ge and Sn) becomes more suitable for optoelectronic applications under pressure. Both compounds exhibit mechanical stability and ductility, with ductility increasing under pressure. The mechanical properties, including elastic constants, bulk modulus, shear modulus, and Young's modulus, show significant improvements under high pressure. The optical properties, including the static dielectric function, absorption coefficient, and reflectivity, also improve under pressure, making these materials promising for optoelectronic and photovoltaic applications. The study highlights the potential of FrXCl₃ as a lead-free alternative for perovskite-based optoelectronic devices.This study investigates the structural, electronic, optical, and mechanical properties of non-toxic, francium-based halide perovskites FrXCl₃ (X = Ge, Sn) under hydrostatic pressure using density functional theory (DFT). The results show that increasing pressure causes the Fr–Cl and Ge(Sn)–Cl bonds to shorten and strengthen, leading to a linear reduction in the band gap and a transition from a semiconductor to a metallic state. Both compounds are direct band-gap semiconductors, and pressure-induced changes result in a higher electronic density of states near the Fermi level, enhancing optoelectronic performance. The dielectric constant, absorptivity, and reflectivity increase with pressure, and absorption spectra exhibit a redshift under higher pressure. These findings suggest that FrXCl₃ (X = Ge and Sn) becomes more suitable for optoelectronic applications under pressure. Both compounds exhibit mechanical stability and ductility, with ductility increasing under pressure. The mechanical properties, including elastic constants, bulk modulus, shear modulus, and Young's modulus, show significant improvements under high pressure. The optical properties, including the static dielectric function, absorption coefficient, and reflectivity, also improve under pressure, making these materials promising for optoelectronic and photovoltaic applications. The study highlights the potential of FrXCl₃ as a lead-free alternative for perovskite-based optoelectronic devices.
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