First-principles study of O-BN: A <i>sp</i>3-bonding boron nitride allotrope

Huang, Quan; Yu, Dongli; Zhao, Zhisheng; Fu, Siwei; Xiong, Mei; Wang, Qianqian; Gao, Yufei; Luo, Kun; He, Julong; Tian, Yongjun

doi:10.1063/1.4751031

Cited by 54 publications

(24 citation statements)

References 36 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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“…There are 16 carbon atoms in C2/m phase and connect to each other through C-C bonds with a average length of 1.567 Å . It is slightly greater than diamond (1.535 Å ), Imma-carbon (1.555 Å ) [30], and P222 1 -carbon (1.412 Å ) at ambient pressure. The crystal structure of C2/m-carbon and M-carbon is shown in Fig.…”

Section: Resultsmentioning

confidence: 97%

“…This Imma-carbon is a semiconductor with a direct band gap of 2.6 eV [28] with LDA and 4.17 eV [29] with HSE06. Furthermore, it has a high bulk modulus of 445 GPa [28] (440 GPa [29]) and a Vickers hardness of 83.5 GPa, which are much larger than that of c-BN (64 GPa [30] and 397 GPa [31]). Detailed analyses of the deformed atomic structures under tensile strain show that the lattice instability of Imma-carbon is due to the C-C bond break along the [010] direction.…”

Section: Introductionmentioning

confidence: 99%

C2/m-carbon: structural, mechanical, and electronic properties

Ming

et al. 2015

J Mater Sci

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The structural, mechanical, and electronic properties of C2/m-carbon were studied utilizing the firstprinciples calculations. The calculated lattice parameters and elastic constants of diamond are in excellent agreement with the available experimental data, indicating our calculations for C2/m-carbon are valid and believable. The calculated elastic constants indicate that C2/m-carbon is mechanically stable according to the elastic stability criteria under pressure. Furthermore, the elastic anisotropy has been visualized in detail by plotting the directional dependence of Poisson's ratio, Young's modulus, and shear modulus, whereas the calculated values of Poisson's ratio and B/G present their brittle manner. B/G increases under increasing pressure with B/G = 1.75 at about 260.74 GPa and v increases observed with increasing pressure with v = 0.26 at about 261.35 GPa for C2/m-carbon, respectively. Our calculations predict that C2/m-carbon is an indirect semiconductor with wide band gap of 4.197 eV.

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“…For the vibration mode of a nearly flat band around 704 cm -1 , we found that it consists of three in-plane vibrations, i.e., B1-N2 along [ Many allotropes of BN structures have excellent mechanical properties. [37][38][39] For example, c-BN is the second hardest material known, inferior only to diamond. Since Hp-BN has a simple orthorhombic unit cell belonging to the P6 2 22 space group, the 9 independent elastic constants C 11 , C 22 , C 33 , C 44 , C 55 , C 66 , C 12 , C 13 and C 23 obtained at PBE level are listed in Table 1.…”

Section: Resultsmentioning

confidence: 99%

Hyperhoneycomb boron nitride with anisotropic mechanical, electronic, and optical properties

Veen

et al. 2017

Phys. Rev. Materials

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Boron nitride structures have excellent thermal and chemical stabilities. Based on state-of-art theoretical calculations, we propose a wide gap semiconducting BN crystal with a three-dimensional hyperhoneycomb structure (Hp-BN), which is both mechanically and thermodynamically stable. Our calculated results show that Hp-BN has a higher bulk modulus and a smaller energy gap as compared to c-BN. Moreover, due to the unique bonding structure, Hp-BN exhibits anisotropic electronic and optical properties. It has great adsorption in the ultraviolet region, but it is highly transparent in the visible and infrared region, suggesting that the Hp-BN crystal could have potential applications in electronic and optical devices.

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First-principles study of O-BN: A sp3-bonding boron nitride allotrope

Cited by 54 publications

References 36 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

C2/m-carbon: structural, mechanical, and electronic properties

Hyperhoneycomb boron nitride with anisotropic mechanical, electronic, and optical properties

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