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<p>Chalcogenide perovskites have gained popularity in optoelectronic research due to their earth-abundant, stable and Pb-free composition. However, theoretical studies on excitonic and polaronic features have not been well investigated due to high processing costs. We use state-of-the-art density functional theory to study the excitonic and polaronic effects in a sequence of chalcogenide perovskites ATlS<sub>3</sub>, where A = Sc, Y, La and Lu. The structure is stable in the orthorhombic phase. The electronic bandgap is designed with TB-mBJ potential, and the exciton binding energy is estimated with the help of band structure. The optical characteristics containing the complex dielectric constant, refractive index, absorption coefficient and their derivatives are studied deeply. The studied compounds have low <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10904_2025_3712_Article_IEq1.gif" Format="GIF" Height="19" Rendition="HTML" Resolution="72" Type="Linedraw" Width="30" /> </InlineMediaObject> <EquationSource Format="TEX">\(\:{\varvec{E}}_{\mathbf{b}}^{\mathbf{e}\mathbf{x}}\)</EquationSource> </InlineEquation> due to high <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10904_2025_3712_Article_IEq2.gif" Format="GIF" Height="19" Rendition="HTML" Resolution="72" Type="Linedraw" Width="44" /> </InlineMediaObject> <EquationSource Format="TEX">\(\:{\varvec{\epsilon\:}}_{1}\left(0\right)\)</EquationSource> </InlineEquation>. Thermoelectric and thermodynamic properties are also examined with BoltzTraP and Gibbs2 codes. The mechanical and molecular dynamic investigation shows the compounds are stable. The computed properties suggest that these compounds can be used in optoelectronic devices.</p>

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Exploring the Structural, Electronic, Optical, Thermoelectric and Thermodynamic Properties of Tl-based Chalcogenide Perovskites ATlS3 (A = Sc, Y, La, Lu)

  • 期刊论文

  • 发表日期：

    2025年3月18日

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  • Maha Naeem,
  • Nawaz Muhammad,
  • G. Murtaza,
  • Hafiz Irfan Ali,
  • Imed Boukhris,
  • Ahmad Usman,
  • Thamraa Alshahrani

摘要

Chalcogenide perovskites have gained popularity in optoelectronic research due to their earth-abundant, stable and Pb-free composition. However, theoretical studies on excitonic and polaronic features have not been well investigated due to high processing costs. We use state-of-the-art density functional theory to study the excitonic and polaronic effects in a sequence of chalcogenide perovskites ATlS3, where A = Sc, Y, La and Lu. The structure is stable in the orthorhombic phase. The electronic bandgap is designed with TB-mBJ potential, and the exciton binding energy is estimated with the help of band structure. The optical characteristics containing the complex dielectric constant, refractive index, absorption coefficient and their derivatives are studied deeply. The studied compounds have low \(\:{\varvec{E}}_{\mathbf{b}}^{\mathbf{e}\mathbf{x}}\) due to high \(\:{\varvec{\epsilon\:}}_{1}\left(0\right)\) . Thermoelectric and thermodynamic properties are also examined with BoltzTraP and Gibbs2 codes. The mechanical and molecular dynamic investigation shows the compounds are stable. The computed properties suggest that these compounds can be used in optoelectronic devices.