Theoretical study of the insulating oxides and nitrides: SiO2, GeO2, Al2O3, Si3N4, and Ge3N4

Abstract

An extensive theoretical study is performed for wide bandgap crystalline oxides and nitrides, namely, SiO2, GeO2, Al 2O3, Si3N4, and Ge3N 4. Their important polymorphs are considered which are for SiO 2: α-quartz, α- and β-cristobalite and stishovite, for GeO2: α-quartz, and rutile, for Al2O 3: α-phase, for Si3N4 and Ge 3N4: α- and β-phases. This work constitutes a comprehensive account of both electronic structure and the elastic properties of these important insulating oxides and nitrides obtained with high accuracy based on density functional theory within the local density approximation. Two different norm-conserving ab initio pseudopotentials have been tested which agree in all respects with the only exception arising for the elastic properties of rutile GeO2. The agreement with experimental values, when available, are seen to be highly satisfactory. The uniformity and the well convergence of this approach enables an unbiased assessment of important physical parameters within each material and among different insulating oxide and nitrides. The computed static electric susceptibilities are observed to display a strong correlation with their mass densities. There is a marked discrepancy between the considered oxides and nitrides with the latter having sudden increase of density of states away from the respective band edges. This is expected to give rise to excessive carrier scattering which can practically preclude bulk impact ionization process in Si3N4 and Ge3N4.