2003/01/01 by Chang Ming Fang, C. M. Fang, Yudong Li +5
Chemistry · Materials Science · #Advanced ceramic materials synthesis #Inorganic Chemistry and Materials #MXene and MAX Phase Materials
paper · doi:10.1039/b211813k
openalex publication_date 2003/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The new ternary nitrides MYSi4N7 (M = Sr, Ba) have been investigated using first-principles techniques and experimental methods. The crystal structure data predicted are in good agreement with our measurements on prepared powder samples. Calculations also show that the electronic structure is strongly dependent on the local chemical bonding. The top of the valence bands is dominated by the 2p states of the N atoms coordinated to two Si atoms (NSi2), while the 2p states of the N atoms coordinated to four Si atoms (NSi4) lie about 1.0 eV below the top. The bottom of the conduction band is dominated by the Y 4d states. Both MYSi4N7 compounds are calculated to be wide band-gap semiconductors, with a band gap of about 2.9 eV, in reasonable agreement with the experimentally determined values (4.0 to 4.5 eV).