Electronic and mechanic properties of trigonal boron nitride by first-principles calculations

Mei, Hua Yue; Pang, Yong; Liu, Ding Yu; Cheng, Ning; Zheng, Shaohui; Song, Qunliang; Wang, Min

doi:10.1016/j.physe.2018.03.012

Cited by 7 publications

(10 citation statements)

References 28 publications

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“…Only two B–N bonds lengths can be observed in T ‐BN, 1.621 Å (B 1 ) and 1.583 Å (B 2 ). Different from other BN polymorphs, such asthe 109.5° B–N–B bond in c ‐BN, two bond angle systems exist in T ‐BN, B–N–B bond system is 118.6°, 96.66° and N–B–N bond system is 117.95°, 121.31°, 94.35°. The evolution with pressure and strains of structure parameters is shown in Figure .…”

Section: Resultsmentioning

confidence: 99%

“…The calculated lattice constants and elastic parameters, and other reference data for comparison are listed in Table . It is clear that, as shown in Figure , all elastic constants C ij and elastic modulus increase with pressure, as well as the compressive strains.…”

Section: Resultsmentioning

confidence: 99%

“…T ‐BN is an indirect bandgap material, with valence band maximum (VBM) at

Γ

point and conduction band minimum (CBM) at some point (0.1333) between

Γ

and A, as Figure a shown. The bandgap E g of T ‐BN is 3.982 eV at 0 GPa, slightly larger than Mei's result (3.87 eV). When pressure and compressive

ϵ_{x x}

increase, E g decreases linearly and reaches a value of 3.560 eV and 3.746 eV (maximum value of 4.250 eV in tensile strains when

ϵ_{x x} = 5 %

), as Figure c,d show.…”

Section: Resultsmentioning

confidence: 99%

“…Recently, Mei et al found a new boron nitride polymorph with 6 atoms in each unit cell, belongs to a trigonal system and is labeled as trigonal boron nitride ( T ‐BN). To our knowledge, there is no report about trigonal system in BN polymorphs before.…”

Section: Introductionmentioning

confidence: 99%

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Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic, Electronic and Lattice Vibrational Properties of Trigonal Boron Nitride

Shi

Zhu

et al. 2019

Physica Status Solidi (b)

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The effects of hydrostatic pressure and biaxial strains on the elastic, electronic, and lattice vibrational properties of a new superhard material trigonal boron nitride (T‐BN) are studied by first‐principles calculation. The mechanical and dynamical stabilities of T‐BN are confirmed by elastic constants criteria and phonon dispersion curves. It is found that all elastic constants and elastic modulus increase (decrease) under pressure and compressive (tensile) strain ϵxx. The Vicker's hardness of every single chemical bond as well as the crystal is calculated by a microscopic model. The hardness of T‐BN 55.5 GPa is smaller than that in c‐BN (64 GPa) but increases significantly with increasing pressure and compressive ϵxx. The anisotropic index and anisotropic velocities, as well as the Debye temperature for T‐BN are also discussed. Moreover, the computational infrared absorption spectra exhibit significant blueshift under pressure and −5%<ϵxx<3%, while redshift of A3 and E4 modes can be observed when ϵxx>3%. Electronic calculation shows the T‐BN is an indirect band‐gap semiconductor, and energy gap decreases monotonically under computational conditions. Analysis based on density of states is conducted, clarifying the causes of bonding and bandgap changes in T‐BN.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

“…T ‐BN is an indirect bandgap material, with valence band maximum (VBM) at

Γ

point and conduction band minimum (CBM) at some point (0.1333) between

Γ

and A, as Figure a shown. The bandgap E g of T ‐BN is 3.982 eV at 0 GPa, slightly larger than Mei's result (3.87 eV). When pressure and compressive

ϵ_{x x}

increase, E g decreases linearly and reaches a value of 3.560 eV and 3.746 eV (maximum value of 4.250 eV in tensile strains when

ϵ_{x x} = 5 %

), as Figure c,d show.…”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic, Electronic and Lattice Vibrational Properties of Trigonal Boron Nitride

Shi

Zhu

et al. 2019

Physica Status Solidi (b)

View full text Add to dashboard Cite

show abstract

“…Also, insulating properties and good thermal conductivity were indicated by these materials [11]. There are some characteristics considered for hexagonal BN including high-temperature solid lubricants [12], good thermal conductor [13], and good electrical insulator [14]. Results show different low-specific gravities including stable in air, under vacuum, and in an inert atmosphere for temperatures up to 1000 °C, 1400 °C, and 2800 °C, respectively [15].…”

Section: Introductionmentioning

confidence: 99%

A mini-review on dispersion and functionalization of boron nitride nanotubes

Foroutan

Fatemi

2019

J Nanostruct Chem

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Boron nitride nanotubes (BNNTs) are of intense scientific interest due to their unrivaled physicochemical characteristics, extraordinary thermal, electronic, mechanical, optical properties and prospective applications in various nanotechnologies. Therefore, they are particular candidates for the development of new materials potentially applied in abundant applications. However, obtaining homogenous composite materials requires a good dispersion of BNNTs, as well in solvents or in the matrix, which still has remained challenging. The preparation of effective dispersions of BNNTs presents a major impediment to the extension and utilization of BNNTs. BNNTs intrinsically tend to bundle and/or aggregate. The prevention of such behavior has been explored by testing various techniques to improve the dispersibility of BNNTs in a variety of solvents. There are mainly two approaches to obtain a good quality dispersion; chemical functionalization and physical interactions. The chemical functionalization technique has been found effective, but deteriorates the intrinsic properties of BNNTs through the introduction of defects on the wall. Physical blending approaches with the ultrasound and high-speed shearing have been proven capable of debundling BNNTs and stabilizing individual BNNTs while maintaining their integrity and intrinsic properties. Attention has been brought to the study of the dispersion of BNNTs in aqueous media and most attention is paid to molecular dynamics simulation techniques and other physical techniques, as well as to the use of various surfactants and polymers.

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A mini-review on dispersion and functionalization of boron nitride nanotubes

Foroutan

Fatemi

2020

J Nanostruct Chem

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Electronic and mechanic properties of trigonal boron nitride by first-principles calculations

Cited by 7 publications

References 28 publications

Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic, Electronic and Lattice Vibrational Properties of Trigonal Boron Nitride

Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic, Electronic and Lattice Vibrational Properties of Trigonal Boron Nitride

A mini-review on dispersion and functionalization of boron nitride nanotubes

A mini-review on dispersion and functionalization of boron nitride nanotubes

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