Lattice thermal conductivity of borophene from first principle calculation

Abstract

The phonon transport property is a foundation of understanding a material and predicting the potential application in mirco/nano devices. In this paper, the thermal transport property of borophene is investigated by combining first-principle calculations and phonon Boltzmann transport equation. At room temperature, the lattice thermal conductivity of borophene is found to be about 14.34 W/mK (error is about 3%), which is much smaller than that of graphene (about 3500 W/mK). The contributions from different phonon modes are qualified, and some phonon modes with high frequency abnormally play critical role on the thermal transport of borophene. This is quite different from the traditional understanding that thermal transport is usually largely contributed by the low frequency acoustic phonon modes for most of suspended 2D materials. Detailed analysis further reveals that the scattering between the out-of-plane flexural acoustic mode (FA) and other modes likes FA + FA/TA/LA/OP ↔ TA/LA/OP is the predominant phonon process channel. Finally the vibrational characteristic of some typical phonon modes and mean free path distribution of different phonon modes are also presented in this work. Our results shed light on the fundamental phonon transport properties of borophene, and foreshow the potential application for thermal management community.

Semiconducting defect-free polymorph of borophene: Peierls distortion in two dimensions

“…This prediction is further confirmed experimentally based on angleresolved photoemission spectroscopy (ARPES) results [15]. The buckled phase of borophene (δ 6 -borophene) has corrugated rows of atoms in one lattice direction, resulting in strong anisotropy in the electronic [10,16], mechanical [10,17], thermal [18,19], and optical properties [16,20]. Owing to the * durgun@unam.bilkent.edu.tr peculiar properties of borophene allotropes, these systems are promising candidates to be used in various technological applications including flexible optically transparent electrode devices [21,22], electrocatalysts for hydrogen evolution reactions [23], thermal management applications for efficient heat transport [24], and electronic junctions based on selfassembled heterostructures [25].…”

Borophene hydride: a stiff 2D material with high thermal conductivity and attractive optical and electronic properties

“…8. In agreement with the previous study [64], the van der Waals diameter of boron atom (4.16 Å) was taken as the thickness of single-layer borophene. We notice an anisotropy in the conductivity, which is particularly pronounced in the lower temperature regime.…”

2D Boron Sheets: Structure, Growth, and Electronic and Thermal Transport Properties

“…Borophene was expected to exhibit a high thermal conductivity (κ l ) like graphene (3000–5000 W m −1 K −1 ). However, previous calculations showed that thermal conductivity of borophene is about 20–300 W m −1 K −1 , much lower than that of graphene. The calculated thermal conductivities of borophene, BNRs and BNTs are summarized in Table 1 .…”