First principles study of the stability of SiNF

Due to the simultaneous presence of both strongly ionic and covalent bonds, nitrofluorides are a new class of materials likely to lead to original properties in view of the uprise of nanotechnology in the case of a chemical bond ordering. Different structural setups are proposed for SiNF based on SiO2 polymorphs, on pyrite and fluorite-type structures. For all structures full geometry optimisations were carried out using a pseudo-potential method—VASP—built within the well-established density functional theory leading to propose a stishovite-derived orthorhombic structure as the most stable variety.