Scholarlink

<p>Pyrochlore oxides are progressively becoming potential candidates for thermoelectric power generation and solar energy owing to their unique electronic structures that are advantageous for optoelectronic and thermoelectric characteristics. The spintronic, optoelectronic and thermoelectric properties of novel pyrochlore oxides including RE<sub>2</sub>Th<sub>2</sub>O<sub>7</sub> (RE = Nd, Pr) are analyzed to evaluate their potential for industrial applications. All Calculations are performed using ab-initio calculations based on density functional theory (DFT) approach. Nd<sub>2</sub>Th<sub>2</sub>O<sub>7</sub> and Pr<sub>2</sub>Th<sub>2</sub>O<sub>7</sub> are direct bandgap semiconductors with energy bandgaps of 2.88 and 2.79&#xa0;eV, respectively, in both spin channels. Their paramagnetic behavior is analyzed, and magnetic moments can be deduced by examining band patterns perceived in energy band structures of RE<sub>2</sub>Th<sub>2</sub>O<sub>7</sub> (RE = Nd, Pr) associated electronic states in spin up and spin down channels. Significant values of magnetic moments (<InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11224_2025_2567_Article_IEq1.gif" Format="GIF" Height="12" Rendition="HTML" Resolution="72" Type="Linedraw" Width="24" /> </InlineMediaObject> <EquationSource Format="TEX">\({\mu }_{B}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>μ</mi> <mi>B</mi> </msub> </math></EquationSource> </InlineEquation>) for Nd<sub>2</sub>Th<sub>2</sub>O<sub>7</sub> and Pr<sub>2</sub>Th<sub>2</sub>O<sub>7</sub> are 12.0 and 7.001, respectively. RE<sub>2</sub>Th<sub>2</sub>O<sub>7</sub> (RE = Nd, Pr) show a significant absorption of incident photons in the near-UV constituency in both spin channels. The optical reflectivity spectra <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11224_2025_2567_Article_IEq2.gif" Format="GIF" Height="19" Rendition="HTML" Resolution="72" Type="Linedraw" Width="38" /> </InlineMediaObject> <EquationSource Format="TEX">\(R(\omega )\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>R</mi> <mo stretchy="false">(</mo> <mi>ω</mi> <mo stretchy="false">)</mo> </mrow> </math></EquationSource> </InlineEquation> for RE<sub>2</sub>Th<sub>2</sub>O<sub>7</sub> (RE = Nd, Pr) exhibit a lower reflectance value of about 20% within presented energy range. The positive values of Seebeck coefficient (<InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11224_2025_2567_Article_IEq3.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="15" /> </InlineMediaObject> <EquationSource Format="TEX">\(S\)</EquationSource> <EquationSource Format="MATHML"><math> <mi>S</mi> </math></EquationSource> </InlineEquation>) indicate p-type semiconducting behavior of RE<sub>2</sub>Th<sub>2</sub>O<sub>7</sub> (RE = Nd, Pr). Nd₂Th₂O₇ is promising candidate for thermoelectric device applications as its <i>ZT</i> value is 0.99.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

First-principles quantum investigations on rare-earth based pyrochlore oxides RE2Th2O7 (RE = Nd, Pr) for optoelectronics, thermoelectric, and spintronics applications

  • 期刊论文

  • 发表日期：

    2025年8月18日

查看全文
  • Zeesham Abbas,
  • Amna Parveen,
  • Imed Boukhris,
  • Ali Akremi,
  • V. K. Mishra

摘要

Pyrochlore oxides are progressively becoming potential candidates for thermoelectric power generation and solar energy owing to their unique electronic structures that are advantageous for optoelectronic and thermoelectric characteristics. The spintronic, optoelectronic and thermoelectric properties of novel pyrochlore oxides including RE2Th2O7 (RE = Nd, Pr) are analyzed to evaluate their potential for industrial applications. All Calculations are performed using ab-initio calculations based on density functional theory (DFT) approach. Nd2Th2O7 and Pr2Th2O7 are direct bandgap semiconductors with energy bandgaps of 2.88 and 2.79 eV, respectively, in both spin channels. Their paramagnetic behavior is analyzed, and magnetic moments can be deduced by examining band patterns perceived in energy band structures of RE2Th2O7 (RE = Nd, Pr) associated electronic states in spin up and spin down channels. Significant values of magnetic moments ( \({\mu }_{B}\) μ B ) for Nd2Th2O7 and Pr2Th2O7 are 12.0 and 7.001, respectively. RE2Th2O7 (RE = Nd, Pr) show a significant absorption of incident photons in the near-UV constituency in both spin channels. The optical reflectivity spectra \(R(\omega )\) R ( ω ) for RE2Th2O7 (RE = Nd, Pr) exhibit a lower reflectance value of about 20% within presented energy range. The positive values of Seebeck coefficient ( \(S\) S ) indicate p-type semiconducting behavior of RE2Th2O7 (RE = Nd, Pr). Nd₂Th₂O₇ is promising candidate for thermoelectric device applications as its ZT value is 0.99.