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During these years chalcogenide perovskites was proven to be the best choice because of its great potential in a diversity of applications for the energy conversion and ecological stability. This study includes substantial properties of ASiH3 hydrogen based perovskites along with the help of density functional theory (DFT). The theoretical calculation was completed with WIEN2k simulation code. All these compounds are mechanically, dynamically and thermally stable. The lattice constant for LiSiH3, NaSiH3, MgSiH3 and KSiH3, is 3.65, 3.75, 3.86 and 3.65 Å, respectively. All the materials are brittle in nature having zero bandgap with ionic bonding. The optical properties show the absorption coefficient exceeds 105 cm−1, which is suitable for the optical absorption of visible light. Some thermodynamic parameters has been calculated namely Debye temperature and melting temperature and has been discussed.

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Investigation of Structural, Electronic and Optical Properties of ASiH3 (A = Li, K, Na, Mg) Hydrogen Based Perovskites

  • 会议论文

  • 发表日期：

    2025年

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  • Naincy Pandit,
  • Anusha Dubey,
  • Yogendra Kumar Saraswat,
  • Ajay Singh Verma

摘要

During these years chalcogenide perovskites was proven to be the best choice because of its great potential in a diversity of applications for the energy conversion and ecological stability. This study includes substantial properties of ASiH3 hydrogen based perovskites along with the help of density functional theory (DFT). The theoretical calculation was completed with WIEN2k simulation code. All these compounds are mechanically, dynamically and thermally stable. The lattice constant for LiSiH3, NaSiH3, MgSiH3 and KSiH3, is 3.65, 3.75, 3.86 and 3.65 Å, respectively. All the materials are brittle in nature having zero bandgap with ionic bonding. The optical properties show the absorption coefficient exceeds 105 cm−1, which is suitable for the optical absorption of visible light. Some thermodynamic parameters has been calculated namely Debye temperature and melting temperature and has been discussed.