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Skutterudite is a material studied widely for its conversion of thermal energy into electrical energy, and here, we have investigated structural, electronic and optical properties of CoX3 (X = As, P, Sb) using density functional theory (DFT) and a full potential linearised augmented plane wave (FP-LAPW) technique. CoP3 presents a narrow bandgap of 0.524 eV when Modified Becke-Johnson potential (TB-mBJ) is used for electronic band structure calculations. The transport properties calculations give a possibility to construct thermoelectric material with optimised performance and present high values of the figure of merit ZT.

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Investigation of Structural, Electronic and Optical Properties of CoX3 (X = As, P, Sb) Using FP-LAPW Method

  • 会议论文

  • 发表日期：

    2025年

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  • Bhanu Pratap Singh,
  • Shradha Kalkhundiya,
  • Yashaswi Soni,
  • Naincy Pandit,
  • Vibhav Kumar Saraswat,
  • Ajay Singh Verma

摘要

Skutterudite is a material studied widely for its conversion of thermal energy into electrical energy, and here, we have investigated structural, electronic and optical properties of CoX3 (X = As, P, Sb) using density functional theory (DFT) and a full potential linearised augmented plane wave (FP-LAPW) technique. CoP3 presents a narrow bandgap of 0.524 eV when Modified Becke-Johnson potential (TB-mBJ) is used for electronic band structure calculations. The transport properties calculations give a possibility to construct thermoelectric material with optimised performance and present high values of the figure of merit ZT.