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<p>The diverse perovskites are considered innovative solids for optoelectronic devices and photovoltaic cells. We investigated the&#xa0;structural,&#xa0;electrical, phonon dispersion, mechanical, optical, as well as&#xa0;transport properties of TlGeZ<sub>3</sub>&#xa0;(Z = Cl, Br, I) using calculations based on density functional theory (DFT). A phonon dispersion shows the examined materials' structural stability and formation energy&#xa0;of the TlGeZ<sub>3</sub>&#xa0;(Z = Cl, Br, I) compound, whilst positive phonon dispersion frequencies and elastic constants supported thermal&#xa0;and mechanical stability. In addition, the brittle and ductile behavior of the Poisson and Pugh ratios are investigated. The mechanical investigation has also documented the Debye and melting temperatures. The bandgap is tuned from 2.43&#xa0;eV, 0.94&#xa0;eV, and 0.57&#xa0;eV with a modified Becke Johnson (mBJ) approximation by replacing Cl with Br and I. The optical spectrum reveals a transition <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10904_2024_3587_Article_IEq1.gif" Format="GIF" Height="19" Rendition="HTML" Resolution="72" Type="Linedraw" Width="36" /> </InlineMediaObject> <EquationSource Format="TEX">\({\varepsilon }_{1}(0)\)</EquationSource> </InlineEquation> (3.19, 6.10, 8.99) from the ultraviolet to the absorption spectrum area. The refractive index for each compound (TlGeZ<sub>3</sub>&#xa0;(Z = Cl, Br, I)) is (1.87, 2.51, 3.01) respectively. Additionally, the study's affinity for solar cells and optoelectronic uses is promised by the low light reflection (0.99, 0.18, 0.25) and optical energy loss range (1.9–3.1&#xa0;eV) in the visible region. The thermal characteristic reveals the thermal stability, and the figure of merits values 0.9–1 advocate that the perovskite materials are suitable for use in thermal devices.</p>

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A Comprehensive DFT Insight on Thermoelectric Response of Halide Perovskites TlGeZ3 (Z = Cl, Br and I) for Renewable Energy Devices

  • 期刊论文

  • 发表日期：

    2025年1月22日

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  • Mumtaz Manzoor,
  • Ramesh Sharma,
  • Preeti Kumari,
  • Bandar Ali Al-Asbahi,
  • Yedluri Anil Kumar,
  • Hamid Ullah

摘要

The diverse perovskites are considered innovative solids for optoelectronic devices and photovoltaic cells. We investigated the structural, electrical, phonon dispersion, mechanical, optical, as well as transport properties of TlGeZ3 (Z = Cl, Br, I) using calculations based on density functional theory (DFT). A phonon dispersion shows the examined materials' structural stability and formation energy of the TlGeZ3 (Z = Cl, Br, I) compound, whilst positive phonon dispersion frequencies and elastic constants supported thermal and mechanical stability. In addition, the brittle and ductile behavior of the Poisson and Pugh ratios are investigated. The mechanical investigation has also documented the Debye and melting temperatures. The bandgap is tuned from 2.43 eV, 0.94 eV, and 0.57 eV with a modified Becke Johnson (mBJ) approximation by replacing Cl with Br and I. The optical spectrum reveals a transition \({\varepsilon }_{1}(0)\) (3.19, 6.10, 8.99) from the ultraviolet to the absorption spectrum area. The refractive index for each compound (TlGeZ3 (Z = Cl, Br, I)) is (1.87, 2.51, 3.01) respectively. Additionally, the study's affinity for solar cells and optoelectronic uses is promised by the low light reflection (0.99, 0.18, 0.25) and optical energy loss range (1.9–3.1 eV) in the visible region. The thermal characteristic reveals the thermal stability, and the figure of merits values 0.9–1 advocate that the perovskite materials are suitable for use in thermal devices.