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Context&#xa0;and results <p>This study utilizes a first-principles computational approach to examine the elastic, electronic, and optical properties of LiAlTe<sub>2</sub>, a ternary A<sup>I</sup>B<sup>III</sup>C<sub>2</sub><sup>VI</sup> compound. The findings, in close agreement with experimental data, demonstrate the material’s strong potential as a p-type transparent conductive material. LiAlTe<sub>2</sub> crystallizes in a tetragonal structure, featuring a tetrahedral arrangement that forms a stable three-dimensional framework. The material’s elastic properties reveal a favorable balance between ductility and rigidity, with notable stretchability and resistance to fracture. With a direct bandgap of 2.42&#xa0;eV, LiAlTe<sub>2</sub> exhibits a low absorption coefficient in the visible light range (&lt; 2 × 10<sup>4</sup>&#xa0;cm<sup>−1</sup>), indicating high transparency. Additionally, the reduced hole effective mass of 0.82 m<sub>0</sub> at the valence band maximum enhances its electronic transport properties, making it an ideal candidate for applications that require high carrier mobility and transparent conductivity.</p> Computational methods <p>The calculations were carried out using density functional theory (DFT) within the Cambridge Sequential Total Energy Package (CASTEP). This study employs both GGA-PBE and PBE0 methods to analyze the material properties.&#xa0;</p>

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First-principles study of the electronic, elastic, and optical properties of ternary LiAlTe2

  • 期刊论文

  • 发表日期：

    2025年8月13日

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  • Gui-Zhu Ran,
  • Mi Zhong,
  • Zheng-Tang Liu,
  • Qi-Jun Liu

摘要

Context and results

This study utilizes a first-principles computational approach to examine the elastic, electronic, and optical properties of LiAlTe2, a ternary AIBIIIC2VI compound. The findings, in close agreement with experimental data, demonstrate the material’s strong potential as a p-type transparent conductive material. LiAlTe2 crystallizes in a tetragonal structure, featuring a tetrahedral arrangement that forms a stable three-dimensional framework. The material’s elastic properties reveal a favorable balance between ductility and rigidity, with notable stretchability and resistance to fracture. With a direct bandgap of 2.42 eV, LiAlTe2 exhibits a low absorption coefficient in the visible light range (< 2 × 104 cm−1), indicating high transparency. Additionally, the reduced hole effective mass of 0.82 m0 at the valence band maximum enhances its electronic transport properties, making it an ideal candidate for applications that require high carrier mobility and transparent conductivity.

Computational methods

The calculations were carried out using density functional theory (DFT) within the Cambridge Sequential Total Energy Package (CASTEP). This study employs both GGA-PBE and PBE0 methods to analyze the material properties.