Environmental Engineering Reference
In-Depth Information
Chapter 5
Surface Functionalization-Induced
Thermal Conductivity Attenuation in
Silicon Nanowires: A Molecular
Dynamics Study
Hai-Peng Li
a,b
and Rui-Qin Zhang
b
a
Department of Physics, China University of Mining and Technology, Xuzhou, P. R. China
b
Department of Physics and Materials Science, City University of Hong Kong,
Hong Kong SAR, P. R. China
aprqz@cityu.edu.hk
In this chapter, we review our work on the phonon thermal conduc-
tivity of hydrogenated and nitrogenated silicon nanowires (SiNWs)
at room temperature using equilibrium molecular dynamics (EMD)
simulations. Our work focused on a systematical study on the
effect of surface passivation on the phonon thermal conductivity of
SiNWs. We also provided explanation of the phenomenon derived
from the simulations based on the surface atomic structures and
phonon spectra of SiNWsconsidered. Our study is expected to show
the importance of surface functionalization in tuning the thermal
conductivity of SiNWs.
