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

Abstract:

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.

• Periodical: Advanced Materials Research (Volume 1105)
• Pages: 110-114
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1105.110
• Online since: May 2015
• Authors: Emmanuel Dioresma Monterola, Naomi Tabudlong Paylaga, Giovanni Jariol Paylaga, Rolando Viño Bantaculo
• Keywords: EMD, Hydrogenation, LAMMPS, Phononic Thermal Conductivity, Silicane

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