Theoretical study on the controllable preparation of superhard BC2N under high pressure

Qi Gao; Kun Luo; Feifei Ling; Quan Huang; Li Zhu; Qiaoyi Han; Yang Zhang; Yufei Gao; Julong He; Dongli Yu

doi:10.1039/d1tc05468f

Theoretical study on the controllable preparation of superhard BC₂N under high pressure

Qi Gao, Kun Luo, Feifei Ling, Quan Huang, Li Zhu, Qiaoyi Han, Yang Zhang, Yufei Gao, Julong He, Dongli Yu

Research output: Contribution to journal › Article › peer-review

Abstract

High-density B-C-N ternary compounds have attracted considerable attention due to their potential and excellent properties combined with diamond and cubic boron nitride (cBN). However, the development of B-C-N is restricted due to the lack of an ideal precursor with a graphite-like structure. Recently, graphite/hBN superlattices have been synthesized, of which two specific atomic structures have been determined. Here, we simulated the phase transformation of these two graphite/hBN superlattices under high pressure. Results revealed that the puckering pattern of graphite-like layers (i.e., armchair or boat like) can be controlled by adjusting the pressurization process to achieve customized phase transition results, resulting in five different superhard BC2N compounds. Among these compounds, only R3m-BC2N, R3m-BC2N-2, and R3m-BC2N are diamond-like structures consisting of six-membered rings, while P2/m-BC2N and P2/m-BC2N-2 have different structures with additional 4+8 rings due to the varying bonding processes. Band structure analysis revealed that these structures are semiconductors with band gaps in the range of 2.6-4.6 eV. Their theoretical hardness of 70-78 GPa exceeds that of cBN. This simulation study provides insights for the controllable preparation of high-density phase BC2N compounds and demonstrates the great potential of variable speed pressurization techniques for the discovery of new materials.

Original language	American English
Pages (from-to)	1660-1665
Number of pages	6
Journal	Journal of Materials Chemistry C
Volume	10
Issue number	5
DOIs	https://doi.org/10.1039/d1tc05468f
State	Published - Feb 7 2022
Externally published	Yes

ASJC Scopus subject areas

General Chemistry
Materials Chemistry

Access to Document

10.1039/d1tc05468f

Cite this

@article{e0d48db37ee74fb3ad32aacea5b37f97,

title = "Theoretical study on the controllable preparation of superhard BC2N under high pressure",

abstract = "High-density B-C-N ternary compounds have attracted considerable attention due to their potential and excellent properties combined with diamond and cubic boron nitride (cBN). However, the development of B-C-N is restricted due to the lack of an ideal precursor with a graphite-like structure. Recently, graphite/hBN superlattices have been synthesized, of which two specific atomic structures have been determined. Here, we simulated the phase transformation of these two graphite/hBN superlattices under high pressure. Results revealed that the puckering pattern of graphite-like layers (i.e., armchair or boat like) can be controlled by adjusting the pressurization process to achieve customized phase transition results, resulting in five different superhard BC2N compounds. Among these compounds, only R3m-BC2N, R3m-BC2N-2, and R3m-BC2N are diamond-like structures consisting of six-membered rings, while P2/m-BC2N and P2/m-BC2N-2 have different structures with additional 4+8 rings due to the varying bonding processes. Band structure analysis revealed that these structures are semiconductors with band gaps in the range of 2.6-4.6 eV. Their theoretical hardness of 70-78 GPa exceeds that of cBN. This simulation study provides insights for the controllable preparation of high-density phase BC2N compounds and demonstrates the great potential of variable speed pressurization techniques for the discovery of new materials.",

author = "Qi Gao and Kun Luo and Feifei Ling and Quan Huang and Li Zhu and Qiaoyi Han and Yang Zhang and Yufei Gao and Julong He and Dongli Yu",

note = "Publisher Copyright: {\textcopyright} The Royal Society of Chemistry.",

year = "2022",

month = feb,

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doi = "10.1039/d1tc05468f",

language = "American English",

volume = "10",

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T1 - Theoretical study on the controllable preparation of superhard BC2N under high pressure

AU - Gao, Qi

AU - Luo, Kun

AU - Ling, Feifei

AU - Huang, Quan

AU - Zhu, Li

AU - Han, Qiaoyi

AU - Zhang, Yang

AU - Gao, Yufei

AU - He, Julong

AU - Yu, Dongli

PY - 2022/2/7

Y1 - 2022/2/7

N2 - High-density B-C-N ternary compounds have attracted considerable attention due to their potential and excellent properties combined with diamond and cubic boron nitride (cBN). However, the development of B-C-N is restricted due to the lack of an ideal precursor with a graphite-like structure. Recently, graphite/hBN superlattices have been synthesized, of which two specific atomic structures have been determined. Here, we simulated the phase transformation of these two graphite/hBN superlattices under high pressure. Results revealed that the puckering pattern of graphite-like layers (i.e., armchair or boat like) can be controlled by adjusting the pressurization process to achieve customized phase transition results, resulting in five different superhard BC2N compounds. Among these compounds, only R3m-BC2N, R3m-BC2N-2, and R3m-BC2N are diamond-like structures consisting of six-membered rings, while P2/m-BC2N and P2/m-BC2N-2 have different structures with additional 4+8 rings due to the varying bonding processes. Band structure analysis revealed that these structures are semiconductors with band gaps in the range of 2.6-4.6 eV. Their theoretical hardness of 70-78 GPa exceeds that of cBN. This simulation study provides insights for the controllable preparation of high-density phase BC2N compounds and demonstrates the great potential of variable speed pressurization techniques for the discovery of new materials.

AB - High-density B-C-N ternary compounds have attracted considerable attention due to their potential and excellent properties combined with diamond and cubic boron nitride (cBN). However, the development of B-C-N is restricted due to the lack of an ideal precursor with a graphite-like structure. Recently, graphite/hBN superlattices have been synthesized, of which two specific atomic structures have been determined. Here, we simulated the phase transformation of these two graphite/hBN superlattices under high pressure. Results revealed that the puckering pattern of graphite-like layers (i.e., armchair or boat like) can be controlled by adjusting the pressurization process to achieve customized phase transition results, resulting in five different superhard BC2N compounds. Among these compounds, only R3m-BC2N, R3m-BC2N-2, and R3m-BC2N are diamond-like structures consisting of six-membered rings, while P2/m-BC2N and P2/m-BC2N-2 have different structures with additional 4+8 rings due to the varying bonding processes. Band structure analysis revealed that these structures are semiconductors with band gaps in the range of 2.6-4.6 eV. Their theoretical hardness of 70-78 GPa exceeds that of cBN. This simulation study provides insights for the controllable preparation of high-density phase BC2N compounds and demonstrates the great potential of variable speed pressurization techniques for the discovery of new materials.

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