{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,22]],"date-time":"2026-10-22T02:58:44Z","timestamp":1792637924812,"version":"4.5.0"},"reference-count":75,"publisher":"MDPI AG","issue":"13","license":[{"start":{"date-parts":[[2025,6,29]],"date-time":"2025-06-29T00:00:00Z","timestamp":1751155200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>Polynitrogen compounds have broad applications in the field of high-energy materials, making the exploration of two-dimensional polynitride materials with both novel properties and practical utility a highly attractive research challenge. Through global structure search methods and first-principles theoretical calculations at the Perdew\u2013Burke\u2013Ernzerhof (PBE) level of density functional theory (DFT), the globally minimum-energy configuration of a novel planar BeN3 monolayer (tetr-2D-BeN3) is predicted. This material exhibits a planar quasi-isotropic structure containing pentagonal, hexagonal, and dodecagonal rings, as well as \u201cS\u201d-shaped N6 polymeric units, exhibiting a high energy density of 3.34 kJ\u00b7g\u22121, excellent lattice dynamic stability and thermal stability, an indirect bandgap of 2.66 eV (HSE06), high carrier mobility, and ultraviolet light absorption capacity. In terms of mechanical properties, it shows a low in-plane Young\u2019s stiffness of 52.3\u201352.9 N\u00b7m\u22121 and a high in-plane Poisson\u2019s ratio of 0.55\u20130.56, indicating superior flexibility. Furthermore, its porous structure endows it with remarkable selectivity for hydrogen (H2) and argon (Ar) gas separation, achieving a maximum selectivity of up to 1023 (He\/Ar). Therefore, the tetr-2D-BeN3 monolayer represents a multifunctional two-dimensional polynitrogen-based energetic material with potential applications in energetic materials, flexible semiconductor devices, ductile materials, ultraviolet photodetectors, and other fields, thereby expanding the design possibilities for polynitride materials.<\/jats:p>","DOI":"10.3390\/nano15131004","type":"journal-article","created":{"date-parts":[[2025,6,30]],"date-time":"2025-06-30T03:54:28Z","timestamp":1751255668000},"page":"1004","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Two-Dimensional Porous Beryllium Trinitride Monolayer as Multifunctional Energetic Material"],"prefix":"10.3390","volume":"15","author":[{"given":"Jiaxin","family":"Jiang","sequence":"first","affiliation":[{"name":"Department of Physics, Anhui Normal University, Wuhu 241000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qifan","family":"Hu","sequence":"additional","affiliation":[{"name":"Xuancheng Ecological Environment Law Enforcement Monitoring Station, Xuancheng 242000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6981-2611","authenticated-orcid":false,"given":"Weiyi","family":"Wang","sequence":"additional","affiliation":[{"name":"Hefei National Laboratory for Physical Sciences at Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongyan","family":"Guo","sequence":"additional","affiliation":[{"name":"Department of Physics, Anhui Normal University, Wuhu 241000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,6,29]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"374","DOI":"10.1126\/science.aah3840","article-title":"Synthesis and characterization of the pentazolate anion cyclo-N5\u02c9 in (N5)6(H3O)3(NH4)4Cl","volume":"355","author":"Zhang","year":"2017","journal-title":"Science"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"4437","DOI":"10.1021\/ja501176q","article-title":"3,3\u2019-Dinitroamino-4,4\u2019-azoxyfurazan and Its Derivatives: An Assembly of Diverse N\u2013O Building Blocks for High-Performance Energetic Materials","volume":"136","author":"Zhang","year":"2014","journal-title":"J. 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