Structural Dynamics, Phonon Spectra and Thermal Transport in the Silicon Clathrates.

ABSTRACT: The potential of thermoelectric power to reduce energy waste and mitigate climate change has led to renewed interest in "phonon-glass electron-crystal" materials, of which the inorganic clathrates are an archetypal example. In this work we present a detailed first-principles modelling study of the structural dynamics and thermal transport in bulk diamond Si and five framework structures, including the reported Si Clathrate I and II structures and the recently-synthesised oC24 phase, with a view to understanding the relationship between the structure, lattice dynamics, energetic stability and thermal transport. We predict the IR and Raman spectra, including ab initio linewidths, and identify spectral signatures that could be used to confirm the presence of the different phases in mat

SUBMITTER: Wei B 

PROVIDER: S-EPMC9572326 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature