Kinetic Monte Carlo simulation of growth of BaTiO3 thin film via pulsed laser deposition
(1. Faculty of Materials and Photoelectronic Physics, Xiangtan University, Xiangtan 411105, China; 2. Key Laboratory for Low Dimensional Materials and Application Technology (Ministry of Education), Xiangtan University, Xiangtan 411105, China )
Abstract: Considering the characteristics of perovskite structure, a kinetic Monte Carlo(KMC) model, in which Born-Mayer- Huggins(BMH) potential was introduced to calculate the interatomic interactions and the bonding ratio was defined to reflect the crystallinity, was developed to simulate the growth of BaTiO3 thin film via pulsed laser deposition(PLD). Not only the atoms deposition and adatoms diffusion, but also the bonding of adatoms were considered distinguishing with the traditional algorithm. The effects of substrate temperature, laser pulse repetition rate and incident kinetic energy on BaTiO3 thin film growth were investigated at submonolayer regime. The results show that the island density decreases and the bonding ratio increases with the increase of substrate temperature from 700 to 850 K. With the laser pulse repetition rate increasing, the island density decreases while the bonding ratio increases. With the incident kinetic energy increasing, the island density decreases except 6.2 eV＜Ek＜9.6 eV, and the bonding ratio increases at Ek＜9.6 eV. The simulation results were discussed compared with the previous experimental results.
Key words: kinetic Monte Carlo simulation; pulsed laser deposition; BaTiO3 thin film; perovskite structure