Thermal conductivity of InN with point defects from first principles

Polanco, Carlos A.; Lindsay, Lucas

doi:10.1103/PhysRevB.98.014306

Title: Thermal conductivity of InN with point defects from first principles

Journal Article · 23 July 2018 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.98.014306 · OSTI ID:1461938

Polanco, Carlos A. ^[1]; Lindsay, Lucas ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

We present ab initio calculations of thermal conductivity of InN with vacancies and substitutional defects using a full solution of the Peierls-Boltzmann transport equation. Our parameter-free calculations are in good agreement with experimental measurements demonstrating the predictive power of this approach. Phonon-defect scattering rates are computed from a Green's function methodology that is nonperturbative and includes interatomic force constant variance induced near the defects. Restricting calculations to first-order perturbation approaches can overestimate optic phonon scattering rates by nearly three orders of magnitude. On the other hand, neglecting the force variance weakens the scattering rates by about an order of magnitude, mostly in the low-frequency region below 2 THz. Here, this work elucidates important properties of phonon-defect scattering in thermal transport and demonstrates the predictive power of the coupling of Peierls-Boltzmann transport, Green's function methods, and density functional theory.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1461938

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 1 Vol. 98; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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