Thermal conductivity of InN with point defects from first principles

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 thi...

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Bibliographic Details
Published in:Physical review. B 2018-07, Vol.98 (1), Article 014306
Main Authors: Polanco, Carlos A., Lindsay, Lucas
Format: Article
Language:English
Subjects:
Boltzmann transport equation
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Density functional theory
First principles
Green's functions
Heat conductivity
Heat transfer
Mathematical analysis
Perturbation methods
Point defects
Scattering
Thermal conductivity
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Summary: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. 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.
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.98.014306