Ab initio investigation of the nitrofluoride SiNF

A new chemical system SiNF is proposed as a candidate for potential applications based on calculations within the density functional theory in its local density approximation. Different structural setups were built based on a geomimetism principle. All proposed structures were fully geometry optimized using ultrasoft pseudopotentials. From the cohesive energies used as a selection criterion TiOCl-derived and stishovite-based silicon nitrofluoride are evidenced as most stable varieties. The electronic band structure and chemical bonding properties show insulating behavior with a wide band direct gap and stress the different chemical roles played by nitrogen and fluorine. Theoretical K-edge XANES spectra for Si, N, and F are provided as a signature tool of analysis for potential syntheses.