First-principles calculations of the novel high-density material XeN22 under pressure

Abstract Polymeric nitrogen, as a high-energy-density material, has attracted the attention of many scholars, and the synthesis of new types of polymeric nitrogen has been explored in recent years. In this paper, a new stable high-pressure phase structure, XeN 22 of the Xe-doped polymeric nitrogen, is predicted by CALYPSO under pressure. Combined with first-principles calculations, the high kinetic and thermodynamic stability of these structures is verified. We calculated the energy involved in the decomposition of the compounds, and the energy densities for the XeN 22 (relative to Xe and N 2 gas) can reach 7.23 kJ/g. The comparable energy density to that of conventional explosives proves that this compound is a good candidate for high-energy-density materials. We propose a potential synthesis route, expecting that our theoretical research could promote experimental realization and contribute to the design and synthesis of new polymeric nitrogen structures.