The optoelectronic, structural, and thermophysical characteristics of Scheelite oxides AReO4 (A = Cs, K, Li, Rb) are investigated by employing ab-initio calculations to probe their prospective technological device applications such as thermoelectric generators and solar cells. Based on calculated structural properties, it can be established that CsReO4 is the most stable among investigated prototypes due to lowest ground state energy. The values of direct (Г‒Г) bandgap for CsReO4, KReO4, LiReO4, and RbReO4 are 3.89, 3.85, 3.75, and 3.73 eV, respectively. In the context of photovoltaic device applications, these materials are computationally analyzed as active optical materials based on achieved values of <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10904_2025_3785_Article_IEq1.gif" Format="GIF" Height="19" Rendition="HTML" Resolution="72" Type="Linedraw" Width="42" /> </InlineMediaObject> <EquationSource Format="TEX">\(\:n\left(\omega\:\right)\)</EquationSource> </InlineEquation> lying between 1.0 and 2.0. The assessed values of <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10904_2025_3785_Article_IEq1.gif" Format="GIF" Height="19" Rendition="HTML" Resolution="72" Type="Linedraw" Width="42" /> </InlineMediaObject> <EquationSource Format="TEX">\(\:n\left(\omega\:\right)\)</EquationSource> </InlineEquation> CsReO4, KReO4, LiReO4, and RbReO4 are 1.45, 1.42, 1.43, and 1.43 eV, respectively. The AReO4 (A = Cs, K, Li, Rb) compounds exhibit maximum absorption in the UV energy domain. AReO4 (A = Cs, K, Li, Rb) exhibits around 10% reflection of the incoming photons initially up to 3.6 eV and maximum of 30% incident photons in the remaining energy range. The AReO4 (A = Cs, K, Li, Rb) materiel possess mechanically and thermal stability. AReO4 (A = Cs, K, Li, Rb) are characterized as p-type semiconductor materials based on positive values of their Seebeck coefficients. Based on calculated <InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10904_2025_3785_Article_IEq3.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="27" /> </InlineMediaObject> <EquationSource Format="TEX">\(\:ZT\)</EquationSource> </InlineEquation> values, CsReO4 is the most auspicious thermoelectric material. The calculated thermodynamic characteristics of Scheelite oxides AReO4 (A = Cs, K, Li, Rb) demonstrate that they are thermally stable semiconductors.

Unlocking the Secrets of Alkali Metal Substitutions on Ground State Properties of Scheelite Oxides for Prospective Green Energy Applications

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发表日期：

2025年4月23日

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Shafaat Hussain Mirza,
Dildar Hussain,
A. Alqahtani,
Zeesham Abbas,
Amna Parveen

摘要

The optoelectronic, structural, and thermophysical characteristics of Scheelite oxides AReO₄ (A = Cs, K, Li, Rb) are investigated by employing ab-initio calculations to probe their prospective technological device applications such as thermoelectric generators and solar cells. Based on calculated structural properties, it can be established that CsReO₄ is the most stable among investigated prototypes due to lowest ground state energy. The values of direct (Г‒Г) bandgap for CsReO₄, KReO₄, LiReO₄, and RbReO₄ are 3.89, 3.85, 3.75, and 3.73 eV, respectively. In the context of photovoltaic device applications, these materials are computationally analyzed as active optical materials based on achieved values of \(\:n\left(\omega\:\right)\) lying between 1.0 and 2.0. The assessed values of \(\:n\left(\omega\:\right)\) CsReO₄, KReO₄, LiReO₄, and RbReO₄ are 1.45, 1.42, 1.43, and 1.43 eV, respectively. The AReO₄ (A = Cs, K, Li, Rb) compounds exhibit maximum absorption in the UV energy domain. AReO₄ (A = Cs, K, Li, Rb) exhibits around 10% reflection of the incoming photons initially up to 3.6 eV and maximum of 30% incident photons in the remaining energy range. The AReO₄ (A = Cs, K, Li, Rb) materiel possess mechanically and thermal stability. AReO₄ (A = Cs, K, Li, Rb) are characterized as p-type semiconductor materials based on positive values of their Seebeck coefficients. Based on calculated \(\:ZT\) values, CsReO₄ is the most auspicious thermoelectric material. The calculated thermodynamic characteristics of Scheelite oxides AReO₄ (A = Cs, K, Li, Rb) demonstrate that they are thermally stable semiconductors.