Phonon Dynamics at an Oxide Layer in Silicon: Heat Flow and Kapitza Resistance

Christopher M. Stanley, Stefan K. Estreicher

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

The interactions between heat flow and an oxide layer in Si are studied within two temperature windows using non-equilibrium ab initio molecular-dynamics (MD). The model system is a H-saturated Si nanowire containing an amorphous SiOx layer. The nanowire is in a large 1-D periodic box which prevents thermal contamination between image nanowires. The results show that the oxide acts as barrier to heat flow and substantially increases the time required for the system to reach thermal equilibrium. This effect is caused by the higher-frequency vibrational modes in the oxide relative to Si, and is unrelated to the low thermal conductivity of SiOx. A new first-principles method to calculate the Kapitza resistance of the interface directly from the MD data is proposed.

Original languageEnglish
Article number1800428
JournalPhysica Status Solidi (A) Applications and Materials Science
Volume216
Issue number10
DOIs
StatePublished - May 22 2019

Keywords

  • Kapitza resistance
  • ab initio molecular dynamics
  • lattice thermal transport
  • oxide layer
  • silicon

Fingerprint Dive into the research topics of 'Phonon Dynamics at an Oxide Layer in Silicon: Heat Flow and Kapitza Resistance'. Together they form a unique fingerprint.

Cite this