New boron nitride structures B<sub>4</sub>N<sub>4</sub>: a first-principles random searching application

Germaneau, Éric; Su, Gang; Zheng, Qing‐Rong

doi:10.1088/0953-8984/25/12/125504

Cited by 22 publications

(16 citation statements)

References 46 publications

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“…Therefore, BN is used for a wide range of industrial application with harsh environments such as high temperature ceramic composites [8,9]. All BN including wurtzite BN, cubic-BN, hexagonal BN (h-BN), and BN polymorphs [10][11][12][13][14][15] are insulators and remain insulating under high level compression [8]. More recently, Zhang et al [8] discovered that three-dimensional (3D) tetragonal BN becomes metallic, which is dynamically a stable phase.…”

Section: Introductionmentioning

confidence: 99%

Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study

et al. 2020

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Two-dimensional hexagonal boron nitride (hBN) is an insulator with polar covalent B-N bonds. Monolayer and bilayer pentagonal BN emerge as an optoelectronic material, which can be used in photo-based devices such as photodetectors and photocatalysis. Herein, we implement spin polarized electron density calculations to extract electronic/optical properties of mono- and bilayer pentagonal BN structures, labeled as B 2 N 4 , B 3 N 3 , and B 4 N 2 . Unlike the insulating hBN, the pentagonal BN exhibits metallic or semiconducting behavior, depending on the detailed pentagonal structures. The origin of the metallicity is attributed to the delocalized boron (B) 2p electrons, which has been verified by electron localized function and electronic band structure as well as density of states. Interestingly, all 3D networks of different bilayer pentagonal BN are dynamically stable unlike 2D structures, whose monolayer B 4 N 2 is unstable. These 3D materials retain their metallic and semiconductor nature. Our findings of the optical properties indicate that pentagonal BN has a visible absorption peak that is suitable for photovoltaic application. Metallic behavior of pentagonal BN has a particular potential for thin-film based devices and nanomaterial engineering.

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Section: Introductionmentioning

confidence: 99%

Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study

et al. 2020

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“…Recently,m ore and more researchers have begun to study the polymorphs of the XN compounds (X = Al, Ga, In). [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] Yang et al [6] investigated the structural, elastic,thermodynamic, electronic, and opticalp roperties of four novel compounds: Pmn2 1 -AlN, Pbam-AlN, Pbca-AlN, and Cmcm-AlN. They found that the AlN in the Cmcm phase has ab etter plasticity and also has al arger elastic anisotropyi nY oung's modulus than Pmn2 1 -AlN, Pbam-AlN, and Pbca-AlN.…”

Section: Introductionmentioning

confidence: 99%

“…Recently, more and more researchers have begun to study the polymorphs of the XN compounds (X=Al, Ga, In) . Yang et al .…”

Section: Introductionmentioning

confidence: 99%

III‐Nitride Polymorphs: XN (X=Al, Ga, In) in the Pnma Phase

Fan

Zhang

Yun

et al. 2018

Chemistry A European J

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The structural, mechanical, elastic anisotropy, and electronic properties, together with the stability, effective mass of holes and electrons for XN (X=Al, Ga, In) in the Pnma phase are investigated by using density functional theory calculations. The elastic constants and the phonon spectra all manifest III-nitride polymorphs: XN (X=Al, Ga, In) in the Pnma phase in this work are mechanically and dynamically stable at ambient pressure. Al atoms, Ga atoms, and In atoms lead to new electrical and band-gap properties: XN (X=Al, Ga, In) in the Pnma phase are all semiconductor materials with direct band gaps of 4.76 eV, 2.80 eV, and 0.66 eV, respectively, which present great application potentials in the new generation electronic devices such as ultraviolet detectors, visible light detectors, infrared detectors, violet-light diodes, and light-emitting diodes.

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“…Also, there is a range of phases, usually referred to as turbostratic boron nitride (t-BN) [ 7 , 8 ], which are located between highly ordered h-BN and an amorphous material. Besides the well-known cubic diamond-like phase (c-BN) [ 9 ], wurtzite-like phase (w-BN) [ 7 ], layered graphite-like phase (h-BN or r-BN) [ 6 , 10 , 11 ], BN nanosheet [ 12 ], and BN nanotubes (BNNTs) [ 13 ], many new BN polymorphs have been experimentally prepared or theoretical predicted, including P-BN [ 14 ], BC 8 -BN [ 15 ], T-B x N x [ 16 ], Z-BN [ 17 ], I-BN [ 18 ], cT 8 -BN [ 19 ], B 4 N 4 [ 20 ], o-BN [ 21 ], bct-BN [ 22 ], zeolite-like microporous BN [ 23 , 24 ], turbostratic BN [ 25 ], and BN fiber [ 10 ].…”

Section: Introductionmentioning

confidence: 99%

Pnma-BN: Another Boron Nitride Polymorph with Interesting Physical Properties

Han

Liu

et al. 2016

Nanomaterials

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Structural, mechanical, electronic properties, and stability of boron nitride (BN) in Pnma structure were studied using first-principles calculations by Cambridge Serial Total Energy Package (CASTEP) plane-wave code, and the calculations were performed with the local density approximation and generalized gradient approximation in the form of Perdew–Burke–Ernzerhof. This BN, called Pnma-BN, contains four boron atoms and four nitrogen atoms buckled through sp3-hybridized bonds in an orthorhombic symmetry unit cell with Space group of Pnma. Pnma-BN is energetically stable, mechanically stable, and dynamically stable at ambient pressure and high pressure. The calculated Pugh ratio and Poisson’s ratio revealed that Pnma-BN is brittle, and Pnma-BN is found to turn brittle to ductile (~94 GPa) in this pressure range. It shows a higher mechanical anisotropy in Poisson’s ratio, shear modulus, Young’s modulus, and the universal elastic anisotropy index AU. Band structure calculations indicate that Pnma-BN is an insulator with indirect band gap of 7.18 eV. The most extraordinary thing is that the band gap increases first and then decreases with the increase of pressure from 0 to 60 GPa, and from 60 to 100 GPa, the band gap increases first and then decreases again.

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New boron nitride structures B₄N₄: a first-principles random searching application

Cited by 22 publications

References 46 publications

Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study

Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study

III‐Nitride Polymorphs: XN (X=Al, Ga, In) in the Pnma Phase

Pnma-BN: Another Boron Nitride Polymorph with Interesting Physical Properties

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New boron nitride structures B4N4: a first-principles random searching application

Cited by 22 publications

References 46 publications

Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study

Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study

III‐Nitride Polymorphs: XN (X=Al, Ga, In) in the Pnma Phase

Pnma-BN: Another Boron Nitride Polymorph with Interesting Physical Properties

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New boron nitride structures B₄N₄: a first-principles random searching application