Pressure-Induced High-Energy-Density BeN6 Materials: First-Principles study

Abstract

Recently, the use of polymeric nitrogen in the search for high-energy–density materials (HEDMs) has attracted widespread attention. However, synthesizing polymeric nitrogen materials is quite challenging; for instance, the synthesis of cubic gauche nitrogen requires a high pressure of 110 GPa. Previous theoretical predictions and experiments have shown that adding alkaline earth metals as cationic ligands can stabilize polymeric nitrogen and reduce the synthesis pressure. Using the USPEX structural prediction code and first-principles calculations, this study predicted 2 new nitrogen salt with nitrogen contents up to 89.80 %, namely -BeN and -BeN, with their unique nitrogen chain structures, have energy densities as high as 3.32 and 3.59 kJ/g, respectively. The exceptional explosive properties reveal these two BeN are potential HEDMs. In addition, -BeN is a direct bandgap semiconductor.