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Computational Envision of Structural, Electronic, Mechanical and Thermoelectric Properties of PdXSn (X=Zr, Hf) half Heusler compounds
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  • Bindu Rani,
  • Aadil Wani,
  • Utkir Sharopov,
  • Kulwinder Kaur,
  • Shobhna Dhiman
Bindu Rani
Punjab Engineering College

Corresponding Author:[email protected]

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Aadil Wani
Punjab Engineering College
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Utkir Sharopov
Physical-Technical Institute of the Academy of Sciences of the Republic of Uzbekistan
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Kulwinder Kaur
Punjab Engineering College
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Shobhna Dhiman
PEC University of Technology
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Half heusler compounds have gained attention due to their excellent properties and good thermal stability. In this paper, using first principle calculation and Boltzmann transport equation, we have investigated structural, electronic, mechanical and thermoelectric properties of PdXSn (X=Zr,Hf) half Heusler materials. These materials are indirect band gap semiconductors with band gap of 0.52 (0.44) for PdZrSn (PdHfSn). Calculations of elastic and phonon characteristics show that both materials are mechanically and dynamically stable. At 300K the magnitude of lattice thermal conductivity observed for PdZrSn is 15.16 W/mK and 9.53 W/mK for PdHfSn. The highest ZT value for PdZrSn and PdHfSn is 0.32 and 0.4 respectively.
23 Dec 2021Submitted to International Journal of Quantum Chemistry
23 Dec 2021Assigned to Editor
23 Dec 2021Submission Checks Completed
05 Jan 2022Reviewer(s) Assigned
05 Jan 2022Review(s) Completed, Editorial Evaluation Pending
05 Jan 2022Editorial Decision: Revise Minor
15 Jan 20221st Revision Received