金属杂质对熔石英微观结构和电子性质的影响

The Effect of Metal Impurities on the Microstructure and Electronic Properties of Fused Quartz

摘要: 本研究通过密度泛函理论(DFT)计算，探讨了铁(Fe)和铝(Al)两种金属杂质掺入熔石英(SiO₂)后的微观结构、结合能及电子性质的变化。分析结果表明，掺杂铁和铝后，熔石英的局部结构发生了显著变化，主要体现在O-Si-O键角和O-Si键长的分布上，增加了局部结构的异质性。结合能分析结果显示，铝的掺入增强了熔石英的稳定性，而铁的掺入则降低了其稳定性。电子态密度(DOS)分析显示，铝掺杂使熔石英的带隙缩小，并引入新的电子态，增加了光损伤风险；而铁掺杂则在带隙内引入缺陷能级，显著改变了熔石英的电子结构。此研究为理解金属杂质对熔石英性能的影响提供了理论依据，对熔石英材料的设计和优化具有重要意义。

Abstract: This study investigated the microstructural, binding energy, and electronic properties of fused quartz (SiO₂) after the introduction of iron (Fe) and aluminum (Al) metal impurities using density functional theory (DFT) calculations. The analysis results showed that the local structure of fused quartz underwent significant changes after the introduction of iron and aluminum impurities, mainly reflected in the distribution of O-Si-O bond angle and O-Si bond length, which increased the heterogeneity of the local structure. The binding energy analysis results showed that the introduction of aluminum enhanced the stability of fused quartz, while the introduction of iron decreased its stability. The electron density of states (DOS) analysis showed that the introduction of aluminum reduced the bandgap of fused quartz and introduced new electronic states, increasing the risk of photo damage; while the introduction of iron introduced defect levels in the bandgap, significantly changing the electronic structure of fused quartz. This study provides theoretical basis for understanding the influence of metal impurities on the performance of fused quartz and is of great significance for the design and optimization of fused quartz materials.