Microscopic mechanism of low thermal conductivity in lead-telluride

Abstract

The microscopic physics behind low lattice thermal conductivity of single crystal rocksalt lead telluride (PbTe) is investigated. Mode-dependent phonon (normal and umklapp) scattering rates and their impact on thermal conductivity were quantified by the first-principles-based anharmonic lattice dynamics calculations that accurately reproduce thermal conductivity in a wide temperature range. The low thermal conductivity of PbTe is attributed to the scattering of longitudinal acoustic phonons by transverse optical phonons with large anharmonicity, and small group velocity of the soft transverse acoustic phonons. This results in enhancing the relative contribution of optical phonons, which are usually minor heat carrier in bulk materials.

18 pages, 4 figures, accepted for publication in Phys. Rev. B

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Giant Anharmonic Phonon Scattering in PbTe
• Ab Initio Phonon Dispersions for PbTe

Cited by in corpus (35)

• Distribution of phonon lifetime in Brillouin zone
• Nanoscale Heat Transfer: from Computation to Experiment
• Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
• Anharmonicity in the high-temperature Cmcm phase of SnSe: soft modes and three-phonon interactions
• Phonon self-energy and origin of anomalous neutron scattering spectra in SnTe and PbTe thermoelectrics
• Thermal Anharmonic Effects in PbTe from First Principles
• Establishing the carrier scattering phase diagram for ZrNiSn-based half-Heusler thermoelectric materials
• Gallium Arsenide Thermal Conductivity and Optical Phonon Relaxation Times from First-Principles Calculations
• Phonon anharmonicity and negative thermal expansion in SnSe
• Anharmonic phonon spectra of PbTe and SnTe in the self-consistent harmonic approximation
• Thermoelectricity in correlated narrow-gap semiconductors
• Dominant electron-phonon scattering mechanisms in $n$-type PbTe from first principles
• Phonon anharmonicity: a pertinent review of recent progress and perspective
• Probing and tuning inelastic phonon conductance across finite-thickness interface
• A first-principles approach to nonlinear lattice dynamics: Anomalous spectra in PbTe
• Revisiting PbTe to identify how thermal conductivity is really limited
• Acoustic-Soft Optical Mode Coupling Leads to Negative Thermal Expansion of GeTe near the Ferroelectric Phase Transition
• Broadband Phonon Scattering in PbTe-based Materials Driven Near the Ferroelectric Phase Transition by Strain or Alloying
• Emphanitic anharmonicity in PbSe at high temperature and the anomalous electronic properties in the PbQ (Q=S, Se, Te) system
• Acoustic impedance and interface phonon scattering in Bi${}_2$Te${}_3$ and other semiconducting materials
• Thermoelectricity of Tin Selenide Monolayers Across a Structural Phase Transition
• Electronic Instability and Anharmonicity in SnSe
• Effect of the accuracy of interatomic force constants on the prediction of lattice thermal conductivity
• Origin of anomalous anharmonic lattice dynamics of lead telluride
• A slave mode expansion for obtaining ab-initio interatomic potentials
• Acoustic Deformation Potentials of $n$-Type PbTe from First Principles
• Formation of an electron-phonon bi-fluid in bulk antimony
• Influence of mass contrast in alloy phonon scattering
• Phonon transport in $\mathrm{N}{\mathrm{a}}_2\mathrm{He}$ at high pressure from a first-principles study
• Electron-phonon coupling and electronic thermoelectric properties of n-type PbTe driven near the soft-mode phase transition via lattice expansion
• Uncertainty quantification in first-principles predictions of phonon properties and lattice thermal conductivity
• A perspective on inelastic light scattering spectroscopy for probing transport of collective acoustic excitations
• Lattice dynamics of $\text{Pnma}$ Sn(S${}_{1-x}$Se${}_x$) solid solutions: energetics, phonon spectra and thermal transport
• Ultra-low lattice thermal conductivity of MgPb${}_2$Te -- A first principles study
• Effect of intrinsic defects on the thermal conductivity of PbTe from classical molecular dynamics simulations