Abstract This work wants to investigate hetero-clusters of Ga8N9, In8N9, In4Ga4N9, Si–In3Ga4N9, Zn–In3Ga4N9, Ag–In3Ga4N9 can attract considerable attention for storage energy in solar cells. A comprehensive investigation on energy grabbing by Ga8N9, In8N9, In4Ga4N9, Si–In3Ga4N9, Zn–In3Ga4N9, Ag–In3Ga4N9 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 Ga8N9, In8N9, In4Ga4N9, Si–In3Ga4N9, Zn–In3Ga4N9, Ag–In3Ga4N9 hetero-clusters have been evaluated. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, TDOS/OPDOS and ELF for Ga8N9, In8N9, In4Ga4N9, Si–In3Ga4N9, Zn–In3Ga4N9, Ag–In3Ga4N9 hetero-clusters. The two hetero-clusters of Zn–In3Ga4N9 and Ag–In3Ga4N9 with the fluctuations of In, Ga, N and transition metals of Zn, Ag have indicated the same sensitivity graph of electric potential via charge distribution with <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11826_2025_9168_Article_IEq1.gif" Format="GIF" Height="24" Rendition="HTML" Resolution="72" Type="Linedraw" Width="108" /> </InlineMediaObject> <EquationSource Format="TEX">\({\text{R}}_{{{\text{Zn}}/{\text{Ag}} - {\text{I}}{{{\text{n}}}_{4}}{\text{G}}{{{\text{a}}}_{4}}{{{\text{N}}}_{9}}}}^{2}\)</EquationSource>  </InlineEquation> = 0.9998. In InGaN, the photo excited electrons and holes are strongly bounded by the excitons because of their large exciton binding energy as <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11826_2025_9168_Article_IEq2.gif" Format="GIF" Height="21" Rendition="HTML" Resolution="72" Type="Linedraw" Width="89" /> </InlineMediaObject> <EquationSource Format="TEX">\(E_{{{\text{Ag}} - {\text{I}}{{{\text{n}}}_{3}}{\text{G}}{{{\text{a}}}_{4}}{{{\text{N}}}_{9}}}}^{{\text{o}}}\)</EquationSource>  </InlineEquation> > <InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11826_2025_9168_Article_IEq3.gif" Format="GIF" Height="21" Rendition="HTML" Resolution="72" Type="Linedraw" Width="88" /> </InlineMediaObject> <EquationSource Format="TEX">\(E_{{{\text{Zn}} - {\text{I}}{{{\text{n}}}_{3}}{\text{G}}{{{\text{a}}}_{4}}{{{\text{N}}}_{9}}}}^{{\text{o}}}\)</EquationSource>  </InlineEquation> > <InlineEquation ID="IEq4"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11826_2025_9168_Article_IEq4.gif" Format="GIF" Height="21" Rendition="HTML" Resolution="72" Type="Linedraw" Width="84" /> </InlineMediaObject> <EquationSource Format="TEX">\(E_{{{\text{Si}} - {\text{I}}{{{\text{n}}}_{3}}{\text{G}}{{{\text{a}}}_{4}}{{{\text{N}}}_{9}}}}^{{\text{o}}}\)</EquationSource>  </InlineEquation> due to its efficient exciton dissociation. Therefore, it can be considered that zinc and silver atoms in the functionalized Zn–In3Ga4N9 and Ag–In3Ga4N9 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–In3Ga4N9 hetero-cluster for energy storage in the solar cells through <InlineEquation ID="IEq5"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11826_2025_9168_Article_IEq5.gif" Format="GIF" Height="21" Rendition="HTML" Resolution="72" Type="Linedraw" Width="110" /> </InlineMediaObject> <EquationSource Format="TEX">\(\Delta G_{{{\text{f}},{\text{Ag}}-{\text{I}}{{{\text{n}}}_{3}}{\text{G}}{{{\text{a}}}_{4}}{{{\text{N}}}_{9}}}}^{{\text{o}}}\)</EquationSource>  </InlineEquation> = –409.008 × 103 kcal/mol. As a matter of fact, it can be observed that doped hetero-clusters of Zn–In3Ga4N9 and Ag–In3Ga4N9 might ameliorate the capability of In4Ga4N9 in solar cells for energy storage.

Unraveling Hetero-Clusters of Indium Gallium Nitride and Its Alloys for Solar Cells Development: Structural and Characterization Study of Nitride-Based Semiconductors Using DFT Framework

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发表日期：

2025年4月1日

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F. Mollaamin,
M. Monajjemi

摘要

Abstract

This work wants to investigate hetero-clusters of Ga₈N₉, In₈N₉, In₄Ga₄N₉, Si–In₃Ga₄N₉, Zn–In₃Ga₄N₉, Ag–In₃Ga₄N₉ can attract considerable attention for storage energy in solar cells. A comprehensive investigation on energy grabbing by Ga₈N₉, In₈N₉, In₄Ga₄N₉, Si–In₃Ga₄N₉, Zn–In₃Ga₄N₉, Ag–In₃Ga₄N₉ 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 Ga₈N₉, In₈N₉, In₄Ga₄N₉, Si–In₃Ga₄N₉, Zn–In₃Ga₄N₉, Ag–In₃Ga₄N₉ hetero-clusters have been evaluated. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, TDOS/OPDOS and ELF for Ga₈N₉, In₈N₉, In₄Ga₄N₉, Si–In₃Ga₄N₉, Zn–In₃Ga₄N₉, Ag–In₃Ga₄N₉ hetero-clusters. The two hetero-clusters of Zn–In₃Ga₄N₉ and Ag–In₃Ga₄N₉ with the fluctuations of In, Ga, N and transition metals of Zn, Ag have indicated the same sensitivity graph of electric potential via charge distribution with \({\text{R}}_{{{\text{Zn}}/{\text{Ag}} - {\text{I}}{{{\text{n}}}_{4}}{\text{G}}{{{\text{a}}}_{4}}{{{\text{N}}}_{9}}}}^{2}\) = 0.9998. In InGaN, the photo excited electrons and holes are strongly bounded by the excitons because of their large exciton binding energy as \(E_{{{\text{Ag}} - {\text{I}}{{{\text{n}}}_{3}}{\text{G}}{{{\text{a}}}_{4}}{{{\text{N}}}_{9}}}}^{{\text{o}}}\) > \(E_{{{\text{Zn}} - {\text{I}}{{{\text{n}}}_{3}}{\text{G}}{{{\text{a}}}_{4}}{{{\text{N}}}_{9}}}}^{{\text{o}}}\) > \(E_{{{\text{Si}} - {\text{I}}{{{\text{n}}}_{3}}{\text{G}}{{{\text{a}}}_{4}}{{{\text{N}}}_{9}}}}^{{\text{o}}}\) due to its efficient exciton dissociation. Therefore, it can be considered that zinc and silver atoms in the functionalized Zn–In₃Ga₄N₉ and Ag–In₃Ga₄N₉ 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–In₃Ga₄N₉ hetero-cluster for energy storage in the solar cells through \(\Delta G_{{{\text{f}},{\text{Ag}}-{\text{I}}{{{\text{n}}}_{3}}{\text{G}}{{{\text{a}}}_{4}}{{{\text{N}}}_{9}}}}^{{\text{o}}}\) = –409.008 × 10³ kcal/mol. As a matter of fact, it can be observed that doped hetero-clusters of Zn–In₃Ga₄N₉ and Ag–In₃Ga₄N₉ might ameliorate the capability of In₄Ga₄N₉ in solar cells for energy storage.