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The different properties of two structurally similar nitridosilicates, SrSi6N8 and SrSi6N8O, are attributed to the oxygen atom. To explore the effects of the O atom on the properties, structural, electronic, optical and mechanical properties of SrSi6N8, SrSi6N8O and O-doped SrSi6N8 have been simulated via first-principles in this work. The results indicate the Si–O–Si bond is stronger than the Si–Si bond, resulting in a more stable crystal structure of SrSi6N8O compared with SrSi6N8. The calculated bandgaps (Eg) of SrSi6N8 and SrSi6N8O are 3.10 and 3.97 eV, respectively. The lower Eg of SrSi6N8 originates from the Si–Si σ* bond, however, the Eg can be enlarged through introducing the O atom into the Si–Si bond. The optical properties illustrate that the refractive peaks are blue-shifted with O doping into the lattice of SrSi6N8. Furthermore, the elastic properties show that SrSi6N8 and SrSi6N8O are comparable to traditional mechanical ceramics such as sialons. This work not only expounds the difference between SrSi6N8 and SrSi6N8O, but also gives theoretical foundation for their potential applications as optical and mechanical materials.

Electronic, optical and mechanical properties of SrSi6N8 and SrSi6N8O via first-principles

Electronic, optical and mechanical properties of SrSi₆N₈ and SrSi₆N₈O via first-principles