激光与光电子学进展, 2017, 54 (6): 061601, 网络出版: 2017-06-08
Ag扩散对Ag/MgF2薄膜界面结构和光学性能的影响 下载: 532次
Influence of Ag Diffusion on Structure and Optical Property of Ag/MgF2 Film Interface
材料 薄膜 密度泛函 扩散行为 光学性质 materials thin films density functional theory Ag/MgF2 Ag/MgF2 diffusion behavior optical property
摘要
采用密度泛函理论的第一性原理计算了不同Ag(111)/MgF2(001)薄膜界面结构的界面能,分析了薄膜界面稳定性。通过搭建Ag扩散的Ag(111)/MgF2(001)界面模型,研究了界面处Ag的扩散行为和扩散机理,分析了Ag扩散对薄膜光学性能的影响。结果表明,所建立的光滑界面模型的界面结构稳定。Ag(111)/MgF2(001)界面处的Ag扩散主要发生在表面层/次表面层,扩散的Ag与附近F,Mg之间存在弱共价键作用。Ag扩散使得薄膜光吸收增强,折射率减小;在可见光波段,折射率有较大幅度减小。
Abstract
The interface energies of different Ag(111)/MgF2(001) film interface structures are calculated based on the first-principle of density functional theory, and the stability of film interfaces is analyzed. The Ag(111)/MgF2(001) interface model with Ag diffusion is built to study the Ag diffusion behavior and mechanism at the interface. The influence of Ag diffusion on optical property of films is analyzed. The results show that the interface structure of the built smooth-interface-model is stable. The Ag diffusion at the Ag(111)/MgF2(001) interface mainly occurs at the surface/subsurface layers. The interaction between the diffused Ag and nearby F and Mg is weakly covalent. The Ag diffusion makes film optical absorption increase and the refractive index decrease, especially in the visible light wavelength region, the reduction of the refractive index is more obvious.
王丽平, 杨建新, 韩培德. Ag扩散对Ag/MgF2薄膜界面结构和光学性能的影响[J]. 激光与光电子学进展, 2017, 54(6): 061601. Wang Liping, Yang Jianxin, Han Peide. Influence of Ag Diffusion on Structure and Optical Property of Ag/MgF2 Film Interface[J]. Laser & Optoelectronics Progress, 2017, 54(6): 061601.