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<p>In this paper, we present first-principles DFT calculations of the structural, elastic, mechanical, thermoelastic, optical, and electronic properties of mixed halide perovskites CsGeCl<sub>3-x</sub>Br<sub>x</sub> (x = 0, 1, 2, 3). CsGeCl<sub>3-x</sub>Br<sub>x</sub> crystallizes in a cubic (Pm-3m) structure at (x = 0, 3) and in a tetragonal (P4/mmm) when (x = 1, 2). CsGeCl<sub>3-x</sub>Br<sub>x</sub> are mechanically stable with intrinsic ductility and a Debye temperature <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="13538_2025_1880_Article_IEq1.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="21" /> </InlineMediaObject> <EquationSource Format="TEX">\({\theta }_{D}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>θ</mi> <mi>D</mi> </msub> </math></EquationSource> </InlineEquation> above 97.4 ± 300 K. Using DFT with GGA-PBE and TB-mBJ functionals, we predict that semiconductor compounds CsGeCl<sub>3-x</sub>Br<sub>x</sub> are stable structures with direct band gap <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="13538_2025_1880_Article_IEq2.gif" Format="GIF" Height="19" Rendition="HTML" Resolution="72" Type="Linedraw" Width="21" /> </InlineMediaObject> <EquationSource Format="TEX">\({E}_{g}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>E</mi> <mi>g</mi> </msub> </math></EquationSource> </InlineEquation>, suitable for solar cells, photovoltaics, and related optoelectronic applications. The direct band gaps of CsGeCl<sub>3-x</sub>Br<sub>x</sub> are <InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="13538_2025_1880_Article_IEq2.gif" Format="GIF" Height="19" Rendition="HTML" Resolution="72" Type="Linedraw" Width="21" /> </InlineMediaObject> <EquationSource Format="TEX">\({E}_{g}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>E</mi> <mi>g</mi> </msub> </math></EquationSource> </InlineEquation> = 1.105–1.431 eV (PBE) and <InlineEquation ID="IEq4"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="13538_2025_1880_Article_IEq2.gif" Format="GIF" Height="19" Rendition="HTML" Resolution="72" Type="Linedraw" Width="21" /> </InlineMediaObject> <EquationSource Format="TEX">\({E}_{g}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>E</mi> <mi>g</mi> </msub> </math></EquationSource> </InlineEquation> = 1.260–1.762 eV (mBJ). Also, the optical properties study reveals that the original peaks of CsGeCl<sub>3-x</sub>Br<sub>x</sub> materials lie in the visible light spectrum, confirming their candidate as a good absorber for solar cells. The results of this study confirm that through band gap tuning, we can obtain higher optical absorption ranges and greater efficiency for halide perovskite-based optoelectronics.</p>

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First-Principles Study on Structural, Elastic, Mechanical, Electronic, Optical, and Thermoelastic Properties of Ge-Based Doped Halide Perovskites CsGeCl3-xBrx: Emerging Semiconductor Materials for Solar Cell and Photovoltaic Applications

  • 期刊论文

  • 发表日期：

    2025年9月12日

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  • M. Musa Saad H.-E.,
  • B. O. Alsobhi,
  • A. Almeshal

摘要

In this paper, we present first-principles DFT calculations of the structural, elastic, mechanical, thermoelastic, optical, and electronic properties of mixed halide perovskites CsGeCl3-xBrx (x = 0, 1, 2, 3). CsGeCl3-xBrx crystallizes in a cubic (Pm-3m) structure at (x = 0, 3) and in a tetragonal (P4/mmm) when (x = 1, 2). CsGeCl3-xBrx are mechanically stable with intrinsic ductility and a Debye temperature \({\theta }_{D}\) θ D above 97.4 ± 300 K. Using DFT with GGA-PBE and TB-mBJ functionals, we predict that semiconductor compounds CsGeCl3-xBrx are stable structures with direct band gap \({E}_{g}\) E g , suitable for solar cells, photovoltaics, and related optoelectronic applications. The direct band gaps of CsGeCl3-xBrx are \({E}_{g}\) E g = 1.105–1.431 eV (PBE) and \({E}_{g}\) E g = 1.260–1.762 eV (mBJ). Also, the optical properties study reveals that the original peaks of CsGeCl3-xBrx materials lie in the visible light spectrum, confirming their candidate as a good absorber for solar cells. The results of this study confirm that through band gap tuning, we can obtain higher optical absorption ranges and greater efficiency for halide perovskite-based optoelectronics.