Adsorption characteristics of F and Cl atoms on fused silica surface defects

作者：Jia Baonan; Guan Zixuan; Quhe Ruge; Peng Zhixing; Zhang Jie; Guan Xiaoning; Chen Jun; Wang You; Lu Pengfei^*

来源：Journal of Non-Crystalline Solids, 2018, 497: 7-11.

DOI：10.1016/j.jnoncryso1.2018.05.030

• First-principle
• Adsorption
• Fused silica
• Surface defects

F and Cl atoms are always brought by the process of wet etching for fused silica devices, which dramatically influence the performance of the devices. The adsorption characteristics of F and Cl atoms with two main fused silica surface defects (E', NBOHC) were investigated on the basis of first-principle methods. Through the comparison of absorption capacity of different surface defects, we found that E' has larger capability to adsorb halogen atoms than NBOHC, and F atom is easier to be trapped by surface defects than Cl atom. Furthermore, the electronic structure and the bonding nature for surface defects are also studied and the calculations show that the introduction of F and Cl atoms will lead to the disappearing of defect states in band gap. And this adsorption process of F and CI atoms on fused silica surface can be considered to chemical adsorption.

• 出版日期2018-10-1
• 单位北京邮电大学; 北京应用物理与计算数学研究所; 核工业西南物理研究院