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<p>This study uses Density Functional Theory to analyze the structural, mechanical, opto-electronic properties of alkali-metal chloride perovskites XRaCl₃ (X = Li, Na, K, Rb, Cs, Fr). Mechanically stable elastic responses that match Born stability criteria show that all compounds stabilize in cubic perovskite phase. The B/G ratio, Poisson’s ratio (v), and Zener anisotropy factor (A) can also explain ductility/brittleness, bonding, and elastic anisotropy. Electronic band structure calculations demonstrate all substances are direct bandgap semiconductors. The material possesses good dielectric polarization, refractive behavior, optical conductivity response, and low reflection in the low-energy region, according to complicated dielectric function optical calculations. Absorption spectrum reveals negligible absorption below the bandgap and a continuous redshift of the absorption edge from Li to Fr, indicating that the bandgap governs optical tunability. Consequently, this work reveals, for the first time, a systematic alkali-metal–driven tuning of band edge alignment and optical absorption in XRaCl₃ (X = Li, Na, K, Rb, Cs, Fr) perovskites, identifying their intrinsic suitability for visible-light photocatalysis.</p>

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Bandgap Engineering and Optical Absorption in Functional XRaCl₃ (X = Li, Na, K, Rb, Cs, Fr) Perovskites: Ab-initio Study for Photocatalysis Applications

  • 期刊论文

  • 发表日期：

    2026年8月5日

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  • Nazia Iram,
  • Javed Ahmad,
  • Muhammad Umar

摘要

This study uses Density Functional Theory to analyze the structural, mechanical, opto-electronic properties of alkali-metal chloride perovskites XRaCl₃ (X = Li, Na, K, Rb, Cs, Fr). Mechanically stable elastic responses that match Born stability criteria show that all compounds stabilize in cubic perovskite phase. The B/G ratio, Poisson’s ratio (v), and Zener anisotropy factor (A) can also explain ductility/brittleness, bonding, and elastic anisotropy. Electronic band structure calculations demonstrate all substances are direct bandgap semiconductors. The material possesses good dielectric polarization, refractive behavior, optical conductivity response, and low reflection in the low-energy region, according to complicated dielectric function optical calculations. Absorption spectrum reveals negligible absorption below the bandgap and a continuous redshift of the absorption edge from Li to Fr, indicating that the bandgap governs optical tunability. Consequently, this work reveals, for the first time, a systematic alkali-metal–driven tuning of band edge alignment and optical absorption in XRaCl₃ (X = Li, Na, K, Rb, Cs, Fr) perovskites, identifying their intrinsic suitability for visible-light photocatalysis.