Stretched three-dimensional white graphene with a tremendous lattice thermal conductivity increase rate

Han, Yang; Liang, Yuzhang; Liu, Xiaochuang; Jia, Shijie; Zhao, Chaoxiang; Yang, Longbin; Ding, Jiabao; Hong, Guo; Termentzidis, Konstantinos

doi:10.1039/d2ra01869a

Cited by 3 publications

(2 citation statements)

References 52 publications

(81 reference statements)

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“…Before studying any physical properties of a structure, its stability should be checked in order to guarantee that the structure exists in the stable state. 13,34,35 Both the mechanical and thermal stabilities are verified in this work. Here, we firstly obtained the phonon dispersion for the structure of bpn-BN as depicted in Fig.…”

Section: A Structural Stabilitysupporting

confidence: 66%

DFT characterization of a new possible two-dimensional BN allotrope with a biphenylene network structure

Han

Liu

et al. 2023

Phys. Chem. Chem. Phys.

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Section: A Structural Stabilitysupporting

confidence: 66%

DFT characterization of a new possible two-dimensional BN allotrope with a biphenylene network structure

Han

Liu

et al. 2023

Phys. Chem. Chem. Phys.

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“…Before studying any physical properties of materials, stability of the structure should be checked in advance. , First, to check the mechanical stability of the fully HBPN, phonon dispersions of the structure were calculated from DFT calculations as given in Figure . There were no imaginary frequencies in the phonon dispersion curves, proving that the structure is thermodynamically stable.…”

Section: Resultsmentioning

confidence: 99%

Buckling Hydrogenated Biphenylene Network with Tremendous Stretch Extent and Anomalous Thermal Transport Properties

Zhang,

Poulos,

Termentzidis

et al. 2024

J. Phys. Chem. C

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Hydrogen adsorption is a popular and flexible method to regulate the physical properties of two-dimensional (2D) materials, such as the recently synthesized biphenylene networks. In this study, the mechanical properties and the thermal conductivity (κ) of a fully hydrogenated biphenylene network (HBPN) under strain were investigated systematically by molecular dynamics (MD) simulation and the wave-packet (WP) propagation method. It was found that HBPN could sustain an unusual strain as large as 28.8 and 34.5% along the zigzag and armchair directions, respectively, which were much larger than the other 2D buckling structures like silicene (about 19.5 and 17%, respectively). Besides, the κ of HBPN exhibited an anomalous response to the uniaxial tensile strain. Different from its mother structure, like graphene, the κ of HBPN had an increasing trend with strain, explained here with the phononic density of states (PDOS). The physical mechanism behind this nontrivial thermomechanical behavior of this planar sp2 hybridized carbon allotrope was related to the following two factors: first, the increase of the number of phonons excited in a low-frequency region, which in general carried more energy, and second, the reduction of the number of higher frequency phonons, thus the weakening of the phonon-surface scattering, both helped increase the thermal conductivity under strain. Moreover, the strain-induced flattening of the structure was another reason to weaken the coupling between phonons with in-plane and curvature vibrational modes. The WP propagation method within MD was also employed to analyze the propagation of phonons inside the HBPN, and group velocities, phonon lifetimes, and mean free paths were obtained. Our research can provide an essential reference for the application of 2D materials in the field of electronic cooling devices and the modification of thermoelectric energy conversion efficiency of materials.

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Electronic, electrical, and optical properties of hexagonal boron nitride

Harikrishnan,

Hoque,

Patel

et al. 2024

Hexagonal Boron Nitride

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Stretched three-dimensional white graphene with a tremendous lattice thermal conductivity increase rate

Abstract: Thermal conductivity of the 3D h-BN honeycomb structure increases by 7.2 times under strain compared to an increase of only 0.67 times in the strained 3D graphene counterpart, differing from behaviors of traditional bulk diamond or silicon.

Cited by 3 publications

References 52 publications

DFT characterization of a new possible two-dimensional BN allotrope with a biphenylene network structure

DFT characterization of a new possible two-dimensional BN allotrope with a biphenylene network structure

Buckling Hydrogenated Biphenylene Network with Tremendous Stretch Extent and Anomalous Thermal Transport Properties

Electronic, electrical, and optical properties of hexagonal boron nitride

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