The effect of Temperature on Thermal Conductivity

Things that contribute to this:

 phonon–phonon Umklapp scattering

1 Tunable thermal conductivity of single layer MoS2 nanoribbons: an equilibrium molecular dynamics study
Journal of Computational Electronic s https://doi.org/10.1007/s10825-020-01524-3
Md Asaduz Zaman Mamun · Abdullah Al Mohaimen · Samia Subrina

The thermal conductivity is also studied as a function of temperature and the dimensions of the sample.
The thermal conductivity of SLMOSNRs is found to decrease with increasing temperature

 The variation of ‘kappa’ with temperature in the range from 200 K to 600 K for two different
lengths of ~ 10 nm and ~ 5 nm while keeping the width fixed

 This figure shows that the thermal conductivity of the SLMOSNR decreases as the
temperature is increased. This occurs due to the fact that, when the temperature is
increased, phonon–phonon Umklapp scattering becomes dominant. This anharmonic
scattering reduces the overall phonon Mean Free Path (MFP), thus, in turn causing a
reduction of the thermal conductivity

 Moreover, it is observed that the thermal conductivity of the SLMOSNRs with length of 10
nm and 5 nm at 200 K is 144.15 W m−1 K−1 and 103.8 W m−1 K−1, respectively, whereas at
600 K, Kappa reduces to 29.1 W m−1 K−1 and 23.25 W m−1 K−1, respectively

 At low temperature, the thermal conductivity is not limited by Umklapp scattering; rather,
the transport is in the ballistic region, and Kappa is proportional to the length of the
sample [55].

 This theoretical prediction is in line with the temperature dependence profile found herein
for the different sample lengths. as the temperature is increased, the change in the thermal
conductivity with the sample length is minimized when Umklapp scattering becomes
dominant, resulting in the reduction of the thermal conductivity of the SLMOSNR.

 The reduced phonon MFP at high temperature causes the thermal transport to be
diffusive, thus Kappa becomes less sensitive to extrinsic scattering.

 The results obtained herein are in agreement with those reported by Li et al. [24], who
claimed that the thermal transport in samples smaller than the intrinsic MFPs is dominated
by boundary scattering.
References :
24. Li, W., Carrete, J., Mingo, N.: Thermal conductivity and phonon linewidths of monolayer MoS2 from first principles. Appl.
Phys. Lett. 103(25), 253103 (2013)
55. Jiang, J.W.: Graphene versus MoS2: a short review. Front. Phys. 10(3), 287 (2015)
2 Equilibrium Molecular Dynamics (MD) Simulation Study of Thermal Conductivity of Graphene Nanoribbon: A Comparative Study on MD
Potentials
Electronics 2015, 4, 1109-1124; doi:10.3390/electronics4041109
Asir Intisar Khan †, Ishtiaque Ahmed Navid †, Maliha Noshin, H. M. Ahsan Uddin, Fahim Ferdous Hossain and Samia Subrina *

Quantum correction has been introduced for thermal conductivity as a function of temperature to
include quantum effect below Debye temperature. Our results show that for temperatures up to Debye
temperature, thermal conductivity increases, attains its peak and then falls off monotonically

Quantum correction to the classical MD calculations of temperature and thermal conductivity is

necessary because of the fact that quantum effects in classical MD approach are neglected below Debye
temperature ( Td ). As a result, thermal conductivity calculated by MD approach gives erroneous results
for temperatures below Td.