摘要
根据钙钛矿结构的特点,提出了一种基于双格子系统的动力学蒙特卡罗KMC方法(kinetic monte carlo)。与传统的SOS(solid-on-solid)模型不同,该方法从单个原子事件出发,模拟沉积原子在表面的吸附、扩散和成键的动力学过程。应用该方法模拟了BaTiO3薄膜在(001)面的同质外延生长过程,分析沉积原子动能对BaTiO3薄膜生长过程中形核率、岛密度、三维形貌、缺陷率以及成键率的影响,为优化工艺参数、制备高性能铁电薄膜提供依据。
Considering the characteristics of perovskite structure, a kinetic Monte Carlo method based on binary lattice system was proposed. Different from the traditional SOS （solid-on-solid） algorithm, the deposition, dif- fusion and bonding of adatoms were considered in this method. This paper applied the method to simulate the homoepitaxial layers growth of BaTiO3 thin film, and analyse the effects of deposition atoms＇ kinetic energy on the nucleation ratio, island density, three dimension growth mode, vacancy ratio and bonding ratio. The results would be helpful to fabricate ferroelectric thin films with high performance.
出处
《功能材料》
EI
CAS
CSCD
北大核心
2014年第4期43-46,共4页
Journal of Functional Materials
基金
国家自然科学基金资助项目(11275163
61274107)
关键词
铁电薄膜
动力学蒙特卡罗
薄膜生长
ferroelectric thin film
kinetic Monte Carlo
thin film growth
