Shen Yiheng, Xie Huanhuan, Wang Qian
Center for Applied Physics and Technology, HEDPS, Peking University, Beijing 100871, People's Republic of China.
School of Materials Science and Engineering, BKL-MEMD, Peking University, Beijing 100871, People's Republic of China.
J Phys Condens Matter. 2021 Apr 20;33(16). doi: 10.1088/1361-648X/abeffb.
Different from conventional insulating or semiconducting boron nitride,BN has received increasing attention in recent years as its intrinsic metallicity grants it great potential for broad applications. In this study, by assembling the experimentally synthesized pentagonal BNunits, we have proposed the first pentagon-based three-dimensional (3D) metallic boron nitride, labeled penta-BNFirst-principles calculations together with molecular dynamics simulations and convex hull diagram show that penta-BNis not only thermally, dynamically and mechanically stable, but also three dimensionally metallic. A detailed analysis of its electronic structure reveals that the intrinsic metallicity comes from the delocalized electrons in the partially occupied antibonding N-Norbitals. Equally important, the energy density of penta-BNis found to be 4.07 kJ g, which is the highest among that of all the 3D boron nitrides reported so far.
与传统的绝缘或半导体氮化硼不同，近年来，氮化硼（BN）因其固有的金属性使其具有广泛应用的巨大潜力而受到越来越多的关注。在本研究中，通过组装实验合成的五角形BN单元，我们提出了首个基于五边形的三维（3D）金属氮化硼，标记为penta-BN。第一性原理计算以及分子动力学模拟和凸包图表明，penta-BN不仅在热、动力学和力学上是稳定的，而且在三维空间中具有金属性。对其电子结构的详细分析表明，其固有的金属性来自于部分占据的反键N-N轨道中的离域电子。同样重要的是，发现penta-BN的能量密度为4.07 kJ g，这是迄今为止报道的所有3D氮化硼中最高的。
