Realized stable BP-N at ambient pressure by phosphorus doping
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 applica...
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2025-01-01
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| Series: | Matter and Radiation at Extremes |
| Online Access: | http://dx.doi.org/10.1063/5.0239841 |
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| author | Guo Chen Chengfeng Zhang Yuanqin Zhu Bingqing Cao Jie Zhang Xianlong Wang |
| author_facet | Guo Chen Chengfeng Zhang Yuanqin Zhu Bingqing Cao Jie Zhang Xianlong Wang |
| author_sort | Guo Chen |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-cab455d89925475dbbf1fe88bef15ee6 |
| institution | Kabale University |
| issn | 2468-080X |
| language | English |
| publishDate | 2025-01-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | Matter and Radiation at Extremes |
| spelling | doaj-art-cab455d89925475dbbf1fe88bef15ee62025-02-03T16:33:24ZengAIP Publishing LLCMatter and Radiation at Extremes2468-080X2025-01-01101015801015801-910.1063/5.0239841Realized stable BP-N at ambient pressure by phosphorus dopingGuo Chen0Chengfeng Zhang1Yuanqin Zhu2Bingqing Cao3Jie Zhang4Xianlong Wang5Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, ChinaKey Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, ChinaKey Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, ChinaKey Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, ChinaKey Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, ChinaKey Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, ChinaBlack-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.http://dx.doi.org/10.1063/5.0239841 |
| spellingShingle | Guo Chen Chengfeng Zhang Yuanqin Zhu Bingqing Cao Jie Zhang Xianlong Wang Realized stable BP-N at ambient pressure by phosphorus doping Matter and Radiation at Extremes |
| title | Realized stable BP-N at ambient pressure by phosphorus doping |
| title_full | Realized stable BP-N at ambient pressure by phosphorus doping |
| title_fullStr | Realized stable BP-N at ambient pressure by phosphorus doping |
| title_full_unstemmed | Realized stable BP-N at ambient pressure by phosphorus doping |
| title_short | Realized stable BP-N at ambient pressure by phosphorus doping |
| title_sort | realized stable bp n at ambient pressure by phosphorus doping |
| url | http://dx.doi.org/10.1063/5.0239841 |
| work_keys_str_mv | AT guochen realizedstablebpnatambientpressurebyphosphorusdoping AT chengfengzhang realizedstablebpnatambientpressurebyphosphorusdoping AT yuanqinzhu realizedstablebpnatambientpressurebyphosphorusdoping AT bingqingcao realizedstablebpnatambientpressurebyphosphorusdoping AT jiezhang realizedstablebpnatambientpressurebyphosphorusdoping AT xianlongwang realizedstablebpnatambientpressurebyphosphorusdoping |