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• W2774770437 abstract "The standard theoretical understanding of the lattice thermal conductivity ${ensuremath{kappa}}_{ensuremath{ell}}$ of semiconductor alloys assumes that mass disorder is the most important source of phonon scattering. In contrast, we find that for the random alloy ${mathrm{In}}_{1ensuremath{-}x}{mathrm{Ga}}_{x}mathrm{As}$ the hitherto neglected contribution of interatomic force-constant (IFC) disorder is essential for the prediction of ${ensuremath{kappa}}_{ensuremath{ell}}$. We present an ab initio method based on special quasirandom structures and Green's functions which includes the role of IFC disorder and apply it in order to calculate ${ensuremath{kappa}}_{ensuremath{ell}}$ of ${mathrm{In}}_{1ensuremath{-}x}{mathrm{Ga}}_{x}mathrm{As}$ and ${mathrm{Si}}_{1ensuremath{-}x}{mathrm{Ge}}_{x}$ alloys. We show that, while for ${mathrm{Si}}_{1ensuremath{-}x}{mathrm{Ge}}_{x}$, phonon-alloy scattering is dominated by mass disorder, for ${mathrm{In}}_{1ensuremath{-}x}{mathrm{Ga}}_{x}mathrm{As}$, the inclusion of IFC disorder is fundamental to reproduce the experimentally observed ${ensuremath{kappa}}_{ensuremath{ell}}$. We relate this to the underlying atomic-scale structural disorder in ${mathrm{In}}_{1ensuremath{-}x}{mathrm{Ga}}_{x}mathrm{As}$. This feature is common to most III-V and II-VI random semiconductor alloys, and we expect the inclusion of IFC disorder in modeling lattice thermal conductivity to be important for a wide class of materials." @default.
• W2774770437 created "2017-12-22" @default.
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• W2774770437 date "2018-09-25" @default.
• W2774770437 modified "2023-10-10" @default.
• W2774770437 title "First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: The role of force-constant disorder" @default.
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• W2774770437 doi "https://doi.org/10.1103/physrevb.98.115205" @default.
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