Uniform Strain-Dependent Thermal Conductivity of Pentagonal and Hexagonal Silicene

Huake Liu,Guangzhao Qin,Ming Hu

doi:10.3389/fmats.2021.683503

Huake Liu, Guangzhao Qin + Show 1 more

Open Access

https://doi.org/10.3389/fmats.2021.683503

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Abstract

Two-dimensional (2D) pentagonal monolayer structures have shown promising characteristics and fascinating physical and chemical properties. The disparate strain-dependent thermal conductivity of two-dimensional penta-structures was reported, but the difference between the silicon-based pentagonal and hexagonal structures is barely researched. In this work, based on first-principles calculations, we studied the strain-modulated phonon transport behavior of two 2D pentagonal (penta-SiH and bilayer penta-Si) and one hexagonal silicene structures (H-silicene), of which the penta-SiH and H-silicene mean the structures are hydrogenated for the purpose of thermodynamical stability. We found that the silicon-based pentagonal structure also presented a different strain-dependent thermal conductivity from other pentagonal materials, such as penta-graphene, penta-SiC, or penta-SiN. Moreover, even with the similar strain-dependent thermal transport behavior in penta-SiH and bilayer penta-silicene, we find that the governing mechanism is still different. For both pentagonal silicene structures, the thermal conductivity presents a large improvement at first as the tensile strain increases from 0 to 10% and then stabilizes with a strain larger than 10%. A detailed analysis shows that the in-plane modes contributed the most part to the group velocity enhancement under strains in penta-SiH which is opposite from the bilayer penta-graphene, although the phonon group velocity and phonon lifetime of both structures increase with applied strain. On the other hand, a similarity was found in pentagonal silicene and hexagonal silicene despite the differences in geometry structures. Furthermore, based on the detailed analysis between the pentagonal (penta-SiH) and hexagonal silicene structures (H-silicene), the difference in out-of-plane phonon scattering cannot be ignored: different major scattering channels of the out-of-plane flexural modes result in different thermal conductivity sensitivity to strains, and the disparity in anharmonicity leads to different thermal conductivity under no strain.

Highlights

Graphene is a very promising two-dimensional (2D) material due to its fantastic mechanical, electronic, and transport properties (Zhang et al, 2005; Balandin et al, 2008; Lindsay et al, 2010; Balandin, 2011; Liu et al, 2014)
Comparing the phonon dispersion curve and the phonon density of states (pDOS) results between penta-SiH and bilayer penta-silicene (Figure 1F), we can find that the high frequency bands (
With first-principles calculations, we find that the lattice thermal conductivity of two 2D pentagonal silicene structures possesses strain dependence different from penta-graphene

Summary

Introduction

Graphene is a very promising two-dimensional (2D) material due to its fantastic mechanical, electronic, and transport properties (Zhang et al, 2005; Balandin et al, 2008; Lindsay et al, 2010; Balandin, 2011; Liu et al, 2014). Since the prediction of penta-graphene, lots of research studies on its properties have been conducted (Chen et al, 2016; Liu et al, 2016). The H-decorated penta-silicene (penta-SiH) showed a stable structure and a great promise for excellent mechanical and electronic properties. Experimental evidence of the existence of the pentagonal silicon monolayer structure was published recently (Cerda et al, 2016). The pentagonal silicene could be a very important semiconductor material in the future for the materials community

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