Kinetic Monte Carlo simulation of growth of BaTiO3 thin film via pulsed laser deposition

• Published in: Transactions of Nonferrous Metals Society of China 2007-12, Vol.17 (6), p.1441-1446
• Main Author: 郑学军 杨博 朱哲 吴波 毛宇亮
• Format: Article
• Language: English
• Subjects: BaTiO3 thin film; BaTiO3薄膜; kinetic Monte Carlo simulation; perovskite structure; pulsed laser deposition; 脉冲激光沉积; 蒙特卡罗模拟; 钙钛矿
• ISSN: 1003-6326
• DOI: 10.1016/S1003-6326(07)60291-X

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.