Thermal transport characterization of carbon and silicon doped stanene nanoribbon: an equilibrium molecular dynamics study.

Samia Subrina,Ishtiaque Ahmed Navid

doi:10.1039/c8ra06156d

Abstract

Equilibrium molecular dynamics simulation has been carried out for the thermal transport characterization of nanometer sized carbon and silicon doped stanene nanoribbon (STNR). The thermal conduction properties of doped stanene nanostructures are yet to be explored and hence in this study, we have investigated the impact of carbon and silicon doping concentrations as well as doping patterns namely single doping, double doping and edge doping on the thermal conductivity of nanometer sized zigzag STNR. The room temperature thermal conductivities of 15 nm × 4 nm doped zigzag STNR at 2% carbon and silicon doping concentration are computed to be 9.31 ± 0.33 W m−1 K−1 and 7.57 ± 0.48 W m−1 K−1, respectively whereas the thermal conductivity for the pristine STNR of the same dimension is calculated as 1.204 ± 0.21 W m−1 K−1. We find that the thermal conductivity of both carbon and silicon doped STNR increases with the increasing doping concentration for both carbon and silicon doping. The magnitude of increase in STNR thermal conductivity due to carbon doping has been found to be greater than that of silicon doping. Different doping patterns manifest different degrees of change in doped STNR thermal conductivity. Double doping pattern for both carbon and silicon doping induces the largest extent of enhancement in doped STNR thermal conductivity followed by single doping pattern and edge doping pattern respectively. The temperature and width dependence of doped STNR thermal conductivity has also been studied. For a particular doping concentration, the thermal conductivity of both carbon and silicon doped STNR shows a monotonic decaying trend at elevated temperatures while an opposite pattern is observed for width variation i.e. thermal conductivity increases with the increase in ribbon width. Such comprehensive study on doped stanene would encourage further investigation on the proper optimization of thermal transport characteristics of stanene nanostructures and provide deep insight in realizing the potential application of doped STNR in thermoelectric as well as thermal management of stanene based nanoelectronic devices.

Highlights

The synthesis as well as characterization of graphene, due to its intriguing electronic,[1] thermal[2] and mechanical[3] properties, has instigated enormous research interest into two dimensional (2D) nanomaterials.[4,5,6,7,8] Recently, the synthesis of the 2D structures of heavier group-IV elements namely silicene, germanene and stanene[9,10] have incited attention due to their graphene like honeycomb structure
Khan et al.[33] reported the room temperature thermal conductivity for 10 nm Â 3 nm sized zigzag stanene nanoribbon (STNR) to be 0.95 Æ 0.024 W mÀ1 KÀ1 by using equilibrium molecular dynamics (EMD) which is in good agreement with our result
We investigated the impact of carbon and silicon doping concentration as well as doping patterns namely single doping, double doping and edge doping on the thermal transport characteristics of STNR employing equilibrium molecular dynamics simulation in this study

Summary

Introduction

The synthesis as well as characterization of graphene, due to its intriguing electronic,[1] thermal[2] and mechanical[3] properties, has instigated enormous research interest into two dimensional (2D) nanomaterials.[4,5,6,7,8] Recently, the synthesis of the 2D structures of heavier group-IV elements namely silicene, germanene and stanene[9,10] have incited attention due to their graphene like honeycomb structure. Caused increase in electrical conductivity in the bilayer structure.[22] On the other hand, quantum anomalous hall effect and tunable topological states have been reported by Zhang et al in 3d transitional metals doped silicene.[23] Garg et al performed density functional theory calculations and reported band gap opening in stanene with doped boron-nitride[24] whereas Shaidu et al observed superconductivity in lithium and calcium doped stanene.[25] The doping characteristics of 31 different adatoms on monolayer stanene have been investigated by Naqvi et al.[26] On the other hand, thermal transport characterization of doped stanene is yet to be explored. The impact of varying temperature as well as nanoribbon width on the thermal conductivity of doped STNR has been examined at different carbon and silicon doping concentrations

Simulation details

Results and discussion

Conclusions