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Gradient engineering enabled thermoelectric performance optimization in LaP/LaAs heterostructures.

Yu Zhou1, Li-Li Sun1, Ya-Hui Chen1

  • 1Department of Physics, College of Basic Medical Sciences, Army Medical University, Chongqing, 400038, China. fengyu@tmmu.edu.cn.

Physical Chemistry Chemical Physics : PCCP
|June 29, 2026
PubMed
Summary
This summary is machine-generated.

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Gradient engineering in LaP/LaAs heterostructures enhances thermoelectric performance. This approach optimizes carrier transport and phonon behavior, significantly boosting the thermoelectric figure of merit (ZT).

Area of Science:

  • Condensed matter physics
  • Materials science
  • Solid-state physics

Background:

  • Thermoelectric materials performance is enhanced by synergistic band and phonon engineering.
  • Gradient engineering offers a novel approach to optimize material properties.

Purpose of the Study:

  • Investigate the structure, lattice dynamics, and thermoelectric properties of LaP/LaAs heterostructures.
  • Explore the effects of interface modulation on phonon behavior and electronic band structure.
  • Evaluate the thermoelectric figure of merit (ZT) in engineered LaP/LaAs heterostructures.

Main Methods:

  • First-principles calculations were employed to systematically study the heterostructure.
  • Analysis included phonon dispersion curves, band structure, and spin-orbit coupling effects.

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  • Thermoelectric properties were calculated to determine the figure of merit (ZT).

    • Main Results:

    • Interface modulation altered phonon dispersion, enhancing low-frequency optical and acoustic branch coupling.
    • Hybridization of orbitals and spin-orbit coupling induced quasi-reversed band dispersion.
    • Optimized carrier transport channels led to improved carrier mobility and conductivity.
    • The thermoelectric figure of merit (ZT) reached a maximum of 0.69 along the a-axis and 0.56 along the c-axis at 900 K.

    Conclusions:

    • Gradient engineering in LaP/LaAs heterostructures significantly improves thermoelectric performance.
    • This approach overcomes limitations of traditional thermoelectric materials.
    • The study presents a novel strategy for optimizing thermoelectric materials via interface engineering.