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<p>Numerous factors have contributed to the rise in the world’s energy consumption, which has resulted in pollution and the depletion of non-renewable resources. Thermoelectric systems are practical solutions to address these issues. The fast growth of two-dimensional (2D) MXene nanomaterials over the past decade has been aided by their enormous success. In this study, we performed ab initio calculations to investigate the effect of the functionalization of Ti<InlineEquation ID="IEq10"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12300_Article_IEq1.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_3\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>3</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>C<InlineEquation ID="IEq11"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12300_Article_IEq2.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>T<InlineEquation ID="IEq12"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12300_Article_IEq3.gif" Format="GIF" Height="8" Rendition="HTML" Resolution="72" Type="Linedraw" Width="10" /> </InlineMediaObject> <EquationSource Format="TEX">\(_x\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mi>x</mi> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation> on their thermoelectric properties. The functionalization of Ti<InlineEquation ID="IEq13"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12300_Article_IEq1.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_3\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>3</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>C<InlineEquation ID="IEq14"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12300_Article_IEq2.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>T<InlineEquation ID="IEq15"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12300_Article_IEq3.gif" Format="GIF" Height="8" Rendition="HTML" Resolution="72" Type="Linedraw" Width="10" /> </InlineMediaObject> <EquationSource Format="TEX">\(_x\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mi>x</mi> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation> reduces the electrical conductivity, thermal conductivity, and power factor. Our results demonstrate that the investigated functionalized Ti<InlineEquation ID="IEq16"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12300_Article_IEq1.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_3\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>3</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>C<InlineEquation ID="IEq17"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12300_Article_IEq2.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>T<InlineEquation ID="IEq18"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12300_Article_IEq3.gif" Format="GIF" Height="8" Rendition="HTML" Resolution="72" Type="Linedraw" Width="10" /> </InlineMediaObject> <EquationSource Format="TEX">\(_x\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mi>x</mi> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation> MXenes have a figure of merit (zT) lower than 0.2 throughout a wide temperature range of 100–1200 K. Additionally, we found that the addition of oxygen and hydroxyl groups to Ti<InlineEquation ID="IEq19"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12300_Article_IEq1.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_3\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>3</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>C<InlineEquation ID="IEq20"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12300_Article_IEq2.gif" Format="GIF" Height="10" Rendition="HTML" Resolution="72" Type="Linedraw" Width="8" /> </InlineMediaObject> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>T<InlineEquation ID="IEq21"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12300_Article_IEq3.gif" Format="GIF" Height="8" Rendition="HTML" Resolution="72" Type="Linedraw" Width="10" /> </InlineMediaObject> <EquationSource Format="TEX">\(_x\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mi>x</mi> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation> MXenes improves their figure of merit and Hall coefficient, while the fluorine group reduces the zT.</p>

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First-Principles Prediction of Thermoelectric Properties of Functionalized Ti\(_3\)C\(_2\)T\(_x\) MXene

  • 期刊论文

  • 发表日期：

    2025年8月23日

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  • Mohammed Gounzari,
  • Hamza Imtki,
  • El Houssine Atmani,
  • Youssef Belkassmi,
  • Abdelhadi Kotri,
  • Mustapha Madi,
  • Nejma Fazouan

摘要

Numerous factors have contributed to the rise in the world’s energy consumption, which has resulted in pollution and the depletion of non-renewable resources. Thermoelectric systems are practical solutions to address these issues. The fast growth of two-dimensional (2D) MXene nanomaterials over the past decade has been aided by their enormous success. In this study, we performed ab initio calculations to investigate the effect of the functionalization of Ti \(_3\) 3 C \(_2\) 2 T \(_x\) x on their thermoelectric properties. The functionalization of Ti \(_3\) 3 C \(_2\) 2 T \(_x\) x reduces the electrical conductivity, thermal conductivity, and power factor. Our results demonstrate that the investigated functionalized Ti \(_3\) 3 C \(_2\) 2 T \(_x\) x MXenes have a figure of merit (zT) lower than 0.2 throughout a wide temperature range of 100–1200 K. Additionally, we found that the addition of oxygen and hydroxyl groups to Ti \(_3\) 3 C \(_2\) 2 T \(_x\) x MXenes improves their figure of merit and Hall coefficient, while the fluorine group reduces the zT.