Abstract Heteroclusters of (Si,Zn,Ag)-Doped GaInP/GaInAs can attract considerable attention for storage energy in solar cells. A comprehensive investigation on energy grabbing by GaInP, Si@GaInP, Zn@GaInP, Ag@GaInP, GaInAs, Si@GaInAs, Zn@GaInAs, Ag@GaInAs was carried out including using DFT computations at the CAM–B3LYP–D3/6-311+G(d, p) level of theory. Electromagnetic and thermodynamic properties of GaInP, Si@GaInP, Zn@GaInP, Ag@GaInP, GaInAs, Si@GaInAs, Zn@GaInAs, Ag@GaInAs heteroclusters have been evaluated. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, TDOS and ELF for GaInP, Si@GaInP, Zn@GaInP, Ag@GaInP, GaInAs, Si@GaInAs, Zn@GaInAs, Ag@GaInAs heteroclusters. In GaInP and GaInAs, the photo excited electrons and holes are strongly bounded by the excitons because of their large exciton binding energy as <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11826_2025_9240_Article_IEq1.gif" Format="GIF" Height="21" Rendition="HTML" Resolution="72" Type="Linedraw" Width="72" /> </InlineMediaObject> <EquationSource Format="TEX">\(E_{{{\text{Ag@GaInX}}}}^{{\text{o}}}\)</EquationSource>  </InlineEquation> > <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11826_2025_9240_Article_IEq2.gif" Format="GIF" Height="18" Rendition="HTML" Resolution="72" Type="Linedraw" Width="71" /> </InlineMediaObject> <EquationSource Format="TEX">\(E_{{{\text{Zn@GaInX}}}}^{{\text{o}}}\)</EquationSource>  </InlineEquation> > <InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11826_2025_9240_Article_IEq3.gif" Format="GIF" Height="18" Rendition="HTML" Resolution="72" Type="Linedraw" Width="68" /> </InlineMediaObject> <EquationSource Format="TEX">\(E_{{{\text{Si@GaInX}}}}^{{\text{o}}}\)</EquationSource>  </InlineEquation> (X = P or As) due to its efficient exciton dissociation. Therefore, it can be considered that zinc and silver atoms in the functionalized Zn@GaInP/As and Ag@GaInP/As might have more impressive sensitivity for accepting the electrons in the process of energy adsorption mechanism. The changes of Gibbs free energy versus dipole moment could detect the maximum efficiency of Ag@GaInP and Ag@GaInAs heteroclusters for energy storage in the solar cells through <InlineEquation ID="IEq4"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11826_2025_9240_Article_IEq4.gif" Format="GIF" Height="21" Rendition="HTML" Resolution="72" Type="Linedraw" Width="93" /> </InlineMediaObject> <EquationSource Format="TEX">\(\Delta G_{{{\text{f}},{\text{Ag}}@{\text{GaInP }}}}^{{\text{o}}}\)</EquationSource>  </InlineEquation> = –134.9792 × 103 kcal/mol and <InlineEquation ID="IEq5"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11826_2025_9240_Article_IEq5.gif" Format="GIF" Height="21" Rendition="HTML" Resolution="72" Type="Linedraw" Width="98" /> </InlineMediaObject> <EquationSource Format="TEX">\(\Delta G_{{{\text{f}},{\text{Ag}}@{\text{GaInAs }}}}^{{\text{o}}}\)</EquationSource>  </InlineEquation> = –132.1931 × 103 kcal/mol, respectively. As a matter of fact, it can be observed that doped heteroclusters of Ag@GaInX and Zn@GaInX (X = P or As) might ameliorate the capability of GaInX (X = P or As) in solar cells for energy storage.

Efficiency Probing of GaInP/GaInAs-Based Solar Cells through Synergy of Silicon, Zinc or Silver Elements: A First-Priciples Study

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发表日期：

2025年10月12日

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F. Mollaamin

摘要

Abstract

Heteroclusters of (Si,Zn,Ag)-Doped GaInP/GaInAs can attract considerable attention for storage energy in solar cells. A comprehensive investigation on energy grabbing by GaInP, Si@GaInP, Zn@GaInP, Ag@GaInP, GaInAs, Si@GaInAs, Zn@GaInAs, Ag@GaInAs was carried out including using DFT computations at the CAM–B3LYP–D3/6-311+G(d, p) level of theory. Electromagnetic and thermodynamic properties of GaInP, Si@GaInP, Zn@GaInP, Ag@GaInP, GaInAs, Si@GaInAs, Zn@GaInAs, Ag@GaInAs heteroclusters have been evaluated. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, TDOS and ELF for GaInP, Si@GaInP, Zn@GaInP, Ag@GaInP, GaInAs, Si@GaInAs, Zn@GaInAs, Ag@GaInAs heteroclusters. In GaInP and GaInAs, the photo excited electrons and holes are strongly bounded by the excitons because of their large exciton binding energy as \(E_{{{\text{Ag@GaInX}}}}^{{\text{o}}}\) > \(E_{{{\text{Zn@GaInX}}}}^{{\text{o}}}\) > \(E_{{{\text{Si@GaInX}}}}^{{\text{o}}}\) (X = P or As) due to its efficient exciton dissociation. Therefore, it can be considered that zinc and silver atoms in the functionalized Zn@GaInP/As and Ag@GaInP/As might have more impressive sensitivity for accepting the electrons in the process of energy adsorption mechanism. The changes of Gibbs free energy versus dipole moment could detect the maximum efficiency of Ag@GaInP and Ag@GaInAs heteroclusters for energy storage in the solar cells through \(\Delta G_{{{\text{f}},{\text{Ag}}@{\text{GaInP }}}}^{{\text{o}}}\) = –134.9792 × 10³ kcal/mol and \(\Delta G_{{{\text{f}},{\text{Ag}}@{\text{GaInAs }}}}^{{\text{o}}}\) = –132.1931 × 10³ kcal/mol, respectively. As a matter of fact, it can be observed that doped heteroclusters of Ag@GaInX and Zn@GaInX (X = P or As) might ameliorate the capability of GaInX (X = P or As) in solar cells for energy storage.