摘要
Novel models （2× 1） of Si（001）-SiO2 interface structure have been established. The method of the first-principle General Gradient Approximation （GGA） is employed to structurally optimize the established theoretical models under the K-point space of periodic boundary condition. The structures after optimization have been analyzed, and the results show that the interfaces present in disordered state and both Si-O-Si and Si=O structures exist. Meanwhile, the bonding of surface structure is analyzed via the graphics of electron localization function（ELF）.
Novel models （2× 1） of Si（001）-SiO2 interface structure have been established. The method of the first-principle General Gradient Approximation （GGA） is employed to structurally optimize the established theoretical models under the K-point space of periodic boundary condition. The structures after optimization have been analyzed, and the results show that the interfaces present in disordered state and both Si-O-Si and Si=O structures exist. Meanwhile, the bonding of surface structure is analyzed via the graphics of electron localization function（ELF）.
基金
Supported by the National Grand Fundamental Research 973 Program of China (No. 51310Z07-3) and the Research Program of Application of Sichuan Department of Science and Technology (No. 02GY029-006)
