摘要
Our calculations demonstrate that the concentration of neutral oxygen vacancies can affect the geometrical structrue,electronic structure, and optical properties of α-quartz. Moreover, the distribution of the neutral oxygen divacancy can also exert some influence on the properties of α-quartz. The dissimilarity and similarities are presented in the corresponding density of state（DOS） and absorption spectrum. In addition, when a higher defect concentration is involved in α-quartz,the influence of E1 center on the geometry of α-quartz becomes more significant. However, the introduction of an E1 center barely results in any improvement compared with the influence produced by the corresponding neutral defect.
Our calculations demonstrate that the concentration of neutral oxygen vacancies can affect the geometrical structrue,electronic structure, and optical properties of α-quartz. Moreover, the distribution of the neutral oxygen divacancy can also exert some influence on the properties of α-quartz. The dissimilarity and similarities are presented in the corresponding density of state（DOS） and absorption spectrum. In addition, when a higher defect concentration is involved in α-quartz,the influence of E1 center on the geometry of α-quartz becomes more significant. However, the introduction of an E1 center barely results in any improvement compared with the influence produced by the corresponding neutral defect.
基金
Project supported by the National Natural Science Foundation of China(Grant Nos.11176020 and 11374217)
the Doctoral Program of Higher Education of China(Grant No.20100181110080)
