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May 8, 2026Discover Chemistry.Open Access

Ab initio study of HfPdY (Y = Si, Ge, Sn): insights into electronic, optical, and thermoelectric behavior

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Authors

RBRilwan O. BalogunIOI. OteteCEC. A. Ejelonu

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Overview

This research investigates HfPdX alloys' electronic and thermoelectric behaviors, suggesting potential applications.

Key Points

  • The aim is to explore the electronic, optical, and thermoelectric properties of HfPdY alloys (Y = Si, Ge, Sn) using first-principles methods.
  • First-principles study using density functional theory within the generalized gradient approximation.
  • Structural optimization to confirm thermodynamic stability and investigate electronic band structures.
  • Evaluation of thermoelectric properties using semiclassical Boltzmann transport theory.
  • HfPdSi, HfPdGe, and HfPdSn exhibit indirect band gaps of approximately 0.69 eV, 0.57 eV, and 0.40 eV, respectively.
  • HfPdSi shows the highest Seebeck coefficient and overall thermoelectric performance, achieving the largest figure of merit (ZT) in the 300–800 K range.
  • Strong optical responses are noted in the visible and ultraviolet regions, with HfPdSn having a distinct absorption onset.

Cite This Study

Balogun et al. (2026) studied this question.

synapsesocial.com/papers/69fd7ddcbfa21ec5bbf06217https://doi.org/10.1007/s44371-026-00702-9
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