Realized stable BP-N at ambient pressure by phosphorus doping

Chen Guo; Zhang Chengfeng; Zhu Yuanqin; Cao Bingqing; Zhang Jie; Wang Xianlong

doi:10.1063/5.0239841

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Chen Guo, Zhang Chengfeng, Zhu Yuanqin, Cao Bingqing, Zhang Jie, Wang Xianlong. Realized stable BP-N at ambient pressure by phosphorus doping[J]. Matter and Radiation at Extremes, 2025, 10(1): 015801. doi: 10.1063/5.0239841

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Chen Guo, Zhang Chengfeng, Zhu Yuanqin, Cao Bingqing, Zhang Jie, Wang Xianlong. Realized stable BP-N at ambient pressure by phosphorus doping[J]. Matter and Radiation at Extremes, 2025, 10(1): 015801. doi: 10.1063/5.0239841

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Realized stable BP-N at ambient pressure by phosphorus doping

doi: 10.1063/5.0239841

Chen Guo^{1, 2
,},
Zhang Chengfeng^{1, 2
,},
Zhu Yuanqin^{1, 2
,},
Cao Bingqing^{1, 2
,},
Zhang Jie^1
,,
Wang Xianlong^{1, 2
,
,
,}

1.
Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, China
2.
University of Science and Technology of China, Hefei 230026, China

More Information

Corresponding author: a)Author to whom correspondence should be addressed: xlwang@theory.issp.ac.cn
Received Date: 2024-09-22
Accepted Date: 2024-12-13

Available Online: 2025-01-01

Publish Date: 2025-01-02

Abstract

Abstract

Black-phosphorus-structured nitrogen (BP–N) is an attractive high-energy-density material. However, high-pressure-synthesized BP-N will decompose at low pressure and cannot be quenched to ambient conditions. Finding a method to stabilize it at 0 GPa is of great significance for its practical applications. However, unlike cubic gauche, layered polymeric, and hexagonal layered polymeric nitrogen (cg-N, LP-N, and HLP-N), it is always a metastable phase at high pressures up to 260 GPa, and decomposes into chains at 23 GPa. Here, on the basis of first-principles simulations, we find that P-atom doping can effectively reduce the synthesis pressure of BP-N and maintain its stability at 0 GPa. Uniform distribution of P-atom dopants within BP-N layers helps maintain the structural stability of these layers at 0 GPa, while interlayer electrostatic interaction induced by N–P dipoles enhances dynamic stability by eliminating interlayer slipping. Furthermore, pressure is conducive to enhancing the stability of BP-N and its doped forms by suppressing N-chain dissociation. For a configuration with 12.5% doping concentration, a gravimetric energy density of 8.07 kJ/g can be realized, which is nearly twice that of trinitrotoluene.

The authors have no conflicts to disclose.
Conflict of Interest
Guo Chen: Conceptualization (equal); Data curation (equal); Formal analysis (equal); Investigation (equal); Methodology (equal); Visualization (equal); Writing – original draft (equal); Writing – review & editing (equal). Chengfeng Zhang: Investigation (supporting). Yuanqin Zhu: Investigation (supporting). Bingqing Cao: Investigation (supporting). Jie Zhang: Formal analysis (supporting); Writing – review & editing (supporting). Xianlong Wang: Conceptualization (equal); Formal analysis (equal); Funding acquisition (equal); Project administration (equal); Resources (equal); Supervision (equal); Writing – review & editing (equal).
Author Contributions
All data included in this study are available upon request from the corresponding author.

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References(78)

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