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<p>In search of novel renewable and environment-friendly energy resources, thermoelectric (TE) materials have drawn great interest for being able to transform heat waste into electricity. In this work, the density functional theory (DFT) based investigations are carried out to assess the phononic, electronic, optical, and thermoelectric properties of two- dimensional (2D) layered ABSiP<sub>2</sub>(A = S, Se and B = Mo, W) monolayers. Additionally, these properties are modulated through the application of the biaxial strain. The phononic spectra of the ABSiP<sub>2</sub> monolayers confirmed their dynamical stability. In our calculations, these monolayers are identified as semiconducting materials having direct or indirect bandgaps ranging from 0.794&#xa0;eV to 1.013&#xa0;eV. Additionally, the bandgaps of ABSiP<sub>2</sub> can be effectively tuned by applying biaxial compressive and tensile strain. The bandgap reduced to 0.143 and increased up to 1.268&#xa0;eV, while the semiconducting nature was preserved under the influence of strain.Furthermore, our examination of optical properties specifies their strong absorption in the infrared, visible and ultraviolet regions, relying on the nature of particular cases under study. Our investigation of thermoelectric response identified the strain-free SWSiP<sub>2</sub> and strain modulated SeMoSiP<sub>2</sub> monolayers as efficient TE materials.</p>

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First-Principles Investigation of Phononic, Electronic, Optical, and Thermoelectric Properties of ABSiP2(A = S, Se and B = Mo, W) Monolayers

  • 期刊论文

  • 发表日期：

    2025年6月30日

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  • Fawad Khan,
  • Muhammad Ilyas,
  • Muhammad Idrees,
  • Razia Kaleem,
  • Fatima Gul,
  • Majed M. Alghamdi,
  • Adel A. El-Zahhar,
  • Syed Zuhair Abbas Shah

摘要

In search of novel renewable and environment-friendly energy resources, thermoelectric (TE) materials have drawn great interest for being able to transform heat waste into electricity. In this work, the density functional theory (DFT) based investigations are carried out to assess the phononic, electronic, optical, and thermoelectric properties of two- dimensional (2D) layered ABSiP2(A = S, Se and B = Mo, W) monolayers. Additionally, these properties are modulated through the application of the biaxial strain. The phononic spectra of the ABSiP2 monolayers confirmed their dynamical stability. In our calculations, these monolayers are identified as semiconducting materials having direct or indirect bandgaps ranging from 0.794 eV to 1.013 eV. Additionally, the bandgaps of ABSiP2 can be effectively tuned by applying biaxial compressive and tensile strain. The bandgap reduced to 0.143 and increased up to 1.268 eV, while the semiconducting nature was preserved under the influence of strain.Furthermore, our examination of optical properties specifies their strong absorption in the infrared, visible and ultraviolet regions, relying on the nature of particular cases under study. Our investigation of thermoelectric response identified the strain-free SWSiP2 and strain modulated SeMoSiP2 monolayers as efficient TE materials.