TY - JOUR
T1 - Phonon Dynamics at an Oxide Layer in Silicon
T2 - Heat Flow and Kapitza Resistance
AU - Stanley, Christopher M.
AU - Estreicher, Stefan K.
N1 - Publisher Copyright:
© 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
PY - 2019/5/22
Y1 - 2019/5/22
N2 - 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.
AB - 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.
KW - Kapitza resistance
KW - ab initio molecular dynamics
KW - lattice thermal transport
KW - oxide layer
KW - silicon
UR - http://www.scopus.com/inward/record.url?scp=85053451997&partnerID=8YFLogxK
U2 - 10.1002/pssa.201800428
DO - 10.1002/pssa.201800428
M3 - Article
AN - SCOPUS:85053451997
SN - 1862-6300
VL - 216
JO - Physica Status Solidi (A) Applications and Materials Science
JF - Physica Status Solidi (A) Applications and Materials Science
IS - 10
M1 - 1800428
ER -