MgO(001)表面上沉积MgO薄膜过程的分子动力学模拟

Deposition process of MgO thin film on MgO(001) surface simulated by molecular dynamics

采用分子动力学方法模拟了MgO分子连续沉积于MgO(001)表面上的薄膜生长过程,分析了衬底温度和分子入射能对MgO分子在衬底表面上的扩散能力以及对衬底表面覆盖率的影响.模拟结果表明,随着衬底温度的升高,在衬底表面上沉积的MgO分子扩散能力增强,MgO薄膜层中空位缺陷变少.低温下,分子入射能的增大有助于提高衬底表面覆盖率;高温下,表面覆盖率随入射能增大到3.0eV时达到最大值,入射能继续增大,表面覆盖率减小.

Molecular dynamics is used to simulate the deposition process of MgO molecules on MgO（001） surface, and substrate temperature and molecular incident energy are discussed in terms of their effects on the diffusivity of MgO molecules and the substrate surface coverage ratio. The simulated results show that with the substrate temperature increasing, vacant sites in MgO film decrease, owing to the increase in diffusivity of the deposited molecules on the substrate. At low temperatures, the substratc surface coverage ratio increases with molecular incident energy increasing. At high temperatures, the surface coverage ratio reaches the maximum at an incident energy of 3.0 eV, and then it decreases with the increase of incident energy.