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<p>The physical properties of XS (X&#xa0;=&#xa0;Ge, Sn, Pb) monochalcogenides have been studied by means of first-principles calculations. Among the four&#xa0;crystalline phases, orthorhombic GeS, orthorhombic SnS, and trigonal PbS have been found to be the most stable crystal structures, and their mechanical properties have been calculated, revealing that the orthorhombic GeS and SnS&#xa0;fulfill Born’s mechanically stability conditions, while trigonal PbS does not.&#xa0;The calculated Poisson’s ratio and Pugh’s ratio&#xa0;indicate the brittle and ductile nature of orthorhombic GeS and orthorhombic SnS, respectively, while the calculated bulk modulus of GeS shows isotropic behavior. The higher value of the Debye temperature indicates that the orthorhombic GeS has more discrete vibrational modes. Electronic band structure calculations reveal that the XS (X&#xa0;=&#xa0;Ge, Sn) monochalcogenides exhibit a <i>p</i>-type semiconducting nature. Orthorhombic GeS exhibits a direct bandgap of <i>E</i><sub>g</sub>&#xa0;=&#xa0;1.14&#xa0;eV, while orthorhombic SnS has an indirect <i>E</i><sub>g</sub>&#xa0;=&#xa0;1.149&#xa0;eV.</p>

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First-Principles Study on the Structural, Mechanical, Electronic Structure, Thermal, and Thermophysical Properties of XS (X = Ge, Sn, Pb) Monochalcogenides

  • 期刊论文

  • 发表日期：

    2025年7月16日

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  • Muhammad Amir Rafiq,
  • Tahira Batool,
  • Altaf Hussain,
  • Muhammad Haseeb,
  • Muhammad Nasir Rasul,
  • Athar Javed

摘要

The physical properties of XS (X = Ge, Sn, Pb) monochalcogenides have been studied by means of first-principles calculations. Among the four crystalline phases, orthorhombic GeS, orthorhombic SnS, and trigonal PbS have been found to be the most stable crystal structures, and their mechanical properties have been calculated, revealing that the orthorhombic GeS and SnS fulfill Born’s mechanically stability conditions, while trigonal PbS does not. The calculated Poisson’s ratio and Pugh’s ratio indicate the brittle and ductile nature of orthorhombic GeS and orthorhombic SnS, respectively, while the calculated bulk modulus of GeS shows isotropic behavior. The higher value of the Debye temperature indicates that the orthorhombic GeS has more discrete vibrational modes. Electronic band structure calculations reveal that the XS (X = Ge, Sn) monochalcogenides exhibit a p-type semiconducting nature. Orthorhombic GeS exhibits a direct bandgap of Eg = 1.14 eV, while orthorhombic SnS has an indirect Eg = 1.149 eV.