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<p>The structural, electronic, optical, and thermoelectric properties of the two-dimensional monolayer Mg₂Al₂X<sub>5</sub> (X = Se, Te) are investigated comprehensively uses first-principles study. The materials crystallize in a P3m1 trigonal structure composed of two-dimensional monolayers (X–Mg–X–Al–X) held together by weak van der Waals forces, allowing easy two-dimensional optimization into stable monolayers. Strong polyhedral coordination, consistent lattice expansion from Se to Te substitution, and higher mechanical and dynamical stability are confirmed by density functional theory simulations. Direct band gaps of approximately 1.81&#xa0;eV for Mg₂Al₂Se<sub>5</sub> and approximately 1.1&#xa0;eV for Mg₂Al₂Te<sub>5</sub> are shown by electronic structure analysis, and the valence band is dominated by chalcogen p-orbitals. Throughout the visible to ultraviolet spectrum, optical characteristics exhibit significant absorption and a variable dielectric response. Their potential for optoelectronic, sensing, and mid- to high-temperature thermoelectric applications is demonstrated by their high Seebeck coefficients and competitive thermoelectric figures of merit.</p>

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Computational insights into structural, electronic, optical, and thermoelectric properties of novel, stable 2D Mg₂Al₂Se₅ and Mg₂Al₂Te₅ monolayers for optoelectronic and heat conversion applications

  • 期刊论文

  • 发表日期：

    2026年5月5日

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  • Zahid Ullah,
  • Shamim Khan,
  • G. Murtaza

摘要

The structural, electronic, optical, and thermoelectric properties of the two-dimensional monolayer Mg₂Al₂X5 (X = Se, Te) are investigated comprehensively uses first-principles study. The materials crystallize in a P3m1 trigonal structure composed of two-dimensional monolayers (X–Mg–X–Al–X) held together by weak van der Waals forces, allowing easy two-dimensional optimization into stable monolayers. Strong polyhedral coordination, consistent lattice expansion from Se to Te substitution, and higher mechanical and dynamical stability are confirmed by density functional theory simulations. Direct band gaps of approximately 1.81 eV for Mg₂Al₂Se5 and approximately 1.1 eV for Mg₂Al₂Te5 are shown by electronic structure analysis, and the valence band is dominated by chalcogen p-orbitals. Throughout the visible to ultraviolet spectrum, optical characteristics exhibit significant absorption and a variable dielectric response. Their potential for optoelectronic, sensing, and mid- to high-temperature thermoelectric applications is demonstrated by their high Seebeck coefficients and competitive thermoelectric figures of merit.