Surface Functionalization–Induced Thermal Conductivity Attenuation in Silicon Nanowires: A Molecular Dynamics Study

2015 ◽  
pp. 203-220
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Surface Functionalization ◽  
Silicon Nanowires

Thermal Conductivity in Thin Silicon Nanowires with Rough Surfaces by Molecular Dynamics Simulations

2010 ◽  
Author(s):  
Xueming Yang ◽  
Albert C. To ◽  
Jane W. Z. Lu ◽  
Andrew Y. T. Leung ◽  
Vai Pan Iu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silicon Nanowires ◽  
Rough Surfaces ◽  
Thin Silicon ◽  
Dynamics Simulations

scholarly journals Molecular Dynamics Simulations on Influence of Defect on Thermal Conductivity of Silicon Nanowires

2021 ◽  
Vol 9 ◽  
Author(s):  
Hao Li ◽  
Qiancheng Rui ◽  
Xiwen Wang ◽  
Wei Yu
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Silicon Nanowires ◽  
Surface Defects ◽  
Low Frequency ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
The Impact

A non-equilibrium molecular dynamics simulation method is conducted to study the thermal conductivity (TC) of silicon nanowires (SiNWs) with different types of defects. The impacts of defect position, porosity, temperature, and length on the TC of SiNWs are analyzed. The numerical results indicate that SiNWs with surface defects have higher TC than SiNWs with inner defects, the TC of SiNWs gradually decreases with the increase of porosity and temperature, and the impact of temperature on the TC of SiNWs with defects is weaker than the impact on the TC of SiNWs with no defects. The TC of SiNWs increases as their length increases. SiNWs with no defects have the highest corresponding frequency of low-frequency peaks of phonon density of states; however, when SiNWs have inner defects, the lowest frequency is observed. Under the same porosity, the average phonon participation of SiNWs with surface defects is higher than that of SiNWs with inner defects.

Anomalous Effect on the Phononic Thermal Conductivity of Silicene Nanoribbon by Hydrogenation

2015 ◽  
Vol 1105 ◽  
pp. 110-114 ◽  
Author(s):  
Emmanuel Dioresma Monterola ◽  
Naomi Tabudlong Paylaga ◽  
Giovanni Jariol Paylaga ◽  
Rolando Viño Bantaculo
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Silicon Nanowires ◽  
Large Scale ◽  
Massively Parallel ◽  
Two Dimensional ◽  
Phonon Modes ◽  
Anomalous Effect ◽  
Hydrogenated Silicon ◽  
Out Of Plane

Silicene is a two-dimensional (2D) allotrope of silicon known to have a lower thermal conductivity than graphene; thus, more suitable for thermoelectric applications. This paper investigates the effect of hydrogenation on the thermal conductivity of silicene nanoribbon (SiNR) using equilibrium molecular dynamics (EMD) simulations. The simulations were carried out in Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) using a modified Tersoff potential that considers both Si-Si and Si-H interactions. The thermal conductivity of fully hydrogenated silicene nanoribbon (H-SiNR), also known as silicane nanoribbon, was found to be higher than that of pristine SiNR in all the temperatures and dimensions considered here. This anomalous enhancement in the thermal conductivity is similar to that found in hydrogenated silicon nanowires (H-SiNWs). A mechanism for this anomalous effect has been proposed relating the hydrogenation of SiNR with the stiffening and increase of the acoustic out-of-plane flexural (ZA) phonon modes. Also, for both SiNR and H-SiNR, the thermal conductivities generally increase as the dimensions are increased while they generally decrease as the temperatures are increased, in agreement to other reports.

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