Jiang Jiaxin, Hu Qifan, Wang Weiyi, Guo Hongyan
Department of Physics, Anhui Normal University, Wuhu 241000, China.
Xuancheng Ecological Environment Law Enforcement Monitoring Station, Xuancheng 242000, China.
Nanomaterials (Basel). 2025 Jun 29;15(13):1004. doi: 10.3390/nano15131004.
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-Burke-Ernzerhof (PBE) level of density functional theory (DFT), the globally minimum-energy configuration of a novel planar BeN monolayer (tetr-2D-BeN) is predicted. This material exhibits a planar quasi-isotropic structure containing pentagonal, hexagonal, and dodecagonal rings, as well as "S"-shaped N6 polymeric units, exhibiting a high energy density of 3.34 kJ·g, 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's stiffness of 52.3-52.9 N·m and a high in-plane Poisson's ratio of 0.55-0.56, indicating superior flexibility. Furthermore, its porous structure endows it with remarkable selectivity for hydrogen (H) and argon (Ar) gas separation, achieving a maximum selectivity of up to 10 (He/Ar). Therefore, the tetr-2D-BeN 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.
多氮化合物在高能材料领域有着广泛的应用，这使得探索具有新颖性质和实际用途的二维聚氮化物材料成为一项极具吸引力的研究挑战。通过全局结构搜索方法以及在密度泛函理论（DFT）的Perdew-Burke-Ernzerhof（PBE）水平上进行的第一性原理理论计算，预测了一种新型平面BeN单层（tetr-2D-BeN）的全局最低能量构型。这种材料呈现出一种平面准各向同性结构，包含五边形、六边形和十二边形环，以及“S”形N6聚合物单元，具有3.34 kJ·g的高能量密度、优异的晶格动力学稳定性和热稳定性、2.66 eV（HSE06）的间接带隙、高载流子迁移率以及紫外光吸收能力。在力学性能方面，它表现出较低的面内杨氏刚度，为52.3 - 52.9 N·m，以及较高的面内泊松比，为0.55 - 0.56，表明具有卓越的柔韧性。此外，其多孔结构赋予它对氢气（H）和氩气（Ar）气体分离的显著选择性，对氦气（He）/氩气（Ar）的最大选择性高达10。因此，tetr-2D-BeN单层代表了一种多功能的二维多氮基含能材料，在含能材料、柔性半导体器件、韧性材料、紫外光探测器等领域具有潜在应用，从而扩展了聚氮化物材料的设计可能性。
