Difference in Structure and Electronic Properties of Oxygen Vacancies in α -Quartz and α -Cristobalite Phases of SiO 2

• Published in: Materials 2023-02, Vol.16 (4)
• Main Authors: Milton, Katherine L, Durrant, Thomas R, Cobos Freire, Teofilo, Shluger, Alexander L
• Format: Article
• Language: English
• ISSN: 1996-1944; 1996-1944
• DOI: 10.3390/ma16041382

α-cristobalite (α-C) is a polymorph of silica, mainly found in space exploration and geochemistry research. Due to similar densities, α-C is often used as a proxy for amorphous SiO2, particularly in computer simulations of SiO2 surfaces and interfaces. However, little is known about the properties of α-C and its basic oxygen defects. Using density functional theory (DFT) simulations we provide a comprehensive report on the properties of perfect structure and oxygen vacancies in α-C. The calculated properties of α-C are compared with those of the better-characterized α-quartz (α-Q). Our results demonstrated that the positively charged O vacancy in α-C is most stable in the dimer configuration, in contrast to α-Q, which favors the puckered configuration. A back-projected configuration was also predicted in both polymorphs. We calculated the optical transition energies and isotropic hyperfine constants for O vacancies in both α-Q and α-C, and compared our findings with the results of previous studies and experiments. This work, thus, offers one of the first in-depth investigations of the properties of oxygen vacancies in α-C.