Scholarlink

<p>The detailed structural analysis along with physical properties of Ag- doped clathrate (type I) compounds, i.e., Ba<sub>8−x</sub>Ag<sub>x</sub>Al<sub>16</sub>Si<sub>30</sub> (0 ≤ x ≤ 1.0), synthesized by arc melting and hot press sintering was investigated. This study explores the influence of silver as dopant on the structural and electronic, as well as thermal properties of Ba<sub>8</sub>Al<sub>16</sub>Si<sub>30</sub> (BAS) clathrate. The site occupancies and thermal motions of guest and framework atoms analyzed by structural refinement of powder X-ray diffraction data indicated the presence of mixed guest atom (Ba/Ag) occupancy at ‘<i>6d</i>’ site. Density functional theory (DFT) calculations assisted in studying preferential site occupancies. The introduction of Ag notably improves electrical conductivity by lowering resistivity and boosting the power factor, particularly at elevated temperatures. Additionally, Ag doping enhances thermal conductivity, primarily owing to improved electronic thermal conductivity that counterbalances the decrease in lattice thermal conductivity. The study also identifies a positive magnetoresistance in Ag-doped clathrates, arising from the complex interactions between charge carriers and the material’s band structure. These results underscore the result of Ag doping toward enhancement in thermoelectric performance that would assist in customization of properties of BAS clathrates for specialized applications.</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

Ag doping effect in electrical and thermal transport properties of type I Ba8Al16Si30 clathrate compounds

  • 期刊论文

  • 发表日期：

    2026年5月20日

查看全文
  • Pooja Rawat,
  • Anil Kumar,
  • Aanchal Sethi,
  • Bo Gyu Jang,
  • Jae Hun Yun,
  • Saurabh Thoravat,
  • Seokyeong Byeon,
  • Hyungyu Jin,
  • Jong Soo Rhyee

摘要

The detailed structural analysis along with physical properties of Ag- doped clathrate (type I) compounds, i.e., Ba8−xAgxAl16Si30 (0 ≤ x ≤ 1.0), synthesized by arc melting and hot press sintering was investigated. This study explores the influence of silver as dopant on the structural and electronic, as well as thermal properties of Ba8Al16Si30 (BAS) clathrate. The site occupancies and thermal motions of guest and framework atoms analyzed by structural refinement of powder X-ray diffraction data indicated the presence of mixed guest atom (Ba/Ag) occupancy at ‘6d’ site. Density functional theory (DFT) calculations assisted in studying preferential site occupancies. The introduction of Ag notably improves electrical conductivity by lowering resistivity and boosting the power factor, particularly at elevated temperatures. Additionally, Ag doping enhances thermal conductivity, primarily owing to improved electronic thermal conductivity that counterbalances the decrease in lattice thermal conductivity. The study also identifies a positive magnetoresistance in Ag-doped clathrates, arising from the complex interactions between charge carriers and the material’s band structure. These results underscore the result of Ag doping toward enhancement in thermoelectric performance that would assist in customization of properties of BAS clathrates for specialized applications.