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A strain-induced considerable decrease of lattice thermal conductivity in 2D KAgSe with Coulomb interaction.

Zhiyuan Xu1, Qiong Xia1, Guoying Gao1

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Onsite Coulomb interaction increases lattice thermal conductivity in KAgSe monolayers. However, a small tensile strain significantly reduces it, highlighting strain

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Materials Science

Background:

  • KAgSe monolayer is a novel 2D thermoelectric material.
  • Understanding lattice thermal conductivity is crucial for thermoelectric applications.
  • Previous studies did not fully account for onsite Coulomb interaction effects.

Purpose of the Study:

  • Investigate the impact of onsite Coulomb interaction and strain on KAgSe monolayer's lattice thermal conductivity.
  • Determine the role of these factors in tuning thermoelectric properties.
  • Provide insights for optimizing 2D thermoelectric materials.

Main Methods:

  • First-principles calculations.
  • Boltzmann transport theory.
  • Phonon property analysis (group velocity, relaxation time, anharmonicity).

Main Results:

  • Onsite Coulomb interaction increases lattice thermal conductivity from 1.22 to 1.82 W m⁻¹ K⁻¹.
  • A 3% biaxial tensile strain reduces lattice thermal conductivity by 75% (to 0.45 W m⁻¹ K⁻¹).
  • Strain-induced effects include decreased phonon velocity and enhanced anharmonicity.

Conclusions:

  • Onsite Coulomb interaction is essential for accurate lattice thermal conductivity calculations in 2D KAgSe.
  • Tensile strain offers a powerful method to significantly reduce lattice thermal conductivity.
  • This research provides a pathway for designing efficient 2D thermoelectric materials.