English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The standard theoretical understanding of the lattice thermal conductivity,$\kappa_{\ell}$, of semiconductor alloys assumes that mass disorder is the mostimportant source of phonon scattering. In contrast, we show that the hithertoneglected contribution of force-constant (IFC) disorder is essential toaccurately predict the $\kappa_{\ell}$ of those polar compounds characterizedby a complex atomic-scale structure. We have developed an \emph{ab initio}method based on special quasirandom structures and Green's functions, andincluding the role of IFC disorder, and applied it in order to calculate the$\kappa_{\ell}$ of $\mathrm{In_{1-x}Ga_xAs}$ and $\mathrm{Si_{1-x}Ge_x}$alloys. We show that, while for $\mathrm{Si_{1-x}Ge_x}$, phonon-alloyscattering is dominated by mass disorder, for $\mathrm{In_{1-x}Ga_xAs}$, theinclusion of IFC disorder is fundamental to accurately reproduce theexperimentally observed $\kappa_{\ell}$. As the presence of a complexatomic-scale structure is common to most III-V and II-VI random semiconductoralloys, we expect our method to be suitable for a wide class of materials.

First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: the role of force-constant disorder