Molecular dynamics simulations of La_2O_3 thin films on SiO_2

• 作 者: Mou Fang Stephen P.Kelty Xiangming He
• 机 构: Institute of Nuclear and New Energy Technology,Tsinghua University,State Key Laboratory of Automotiv
• 出 处: Journal of Energy Chemistry
• 发表日期: 2014年03期
• 关键词: crystalline mismatch epitaxial dielectric sufficiently uniformly crystallinity a

Classical molecular dynamics is used to investigate the equilibrium state of the surface region and interface of heteroepitaxial La_2O_3 thin films.Due to the lattice mismatch,heteroepitaxial thin films are subject to very large stress.For this reason the behavior of La_2O_3 thin films at SiO_2interface becomes an important concern.Our result indicates that La_2O_3 can uniformly wet SiO_2 surface.The properties of the simulated films are analyzed and the lack of any discernible crystalline phase in epitaxial La_2O_3 on SiO_2 indicates that the lattice mismatch between SiO_2 and La_2O_3 is sufficiently large to prevent the formation of even short-range orders in La_2O_3 film.

Classical molecular dynamics is used to investigate the equilibrium state of the surface region and interface of heteroepitaxial La 2 O 3 thin films. Due to the lattice mismatch, heteroepitaxial thin films are subject to very large stress. For this reason the behavior of La 2 O 3 thin films at SiO 2 interface becomes an important concern. Our result indicates that La 2 O 3 can uniformly wet SiO 2 surface.The properties of the simulated films are analyzed and the lack of any discernible crystalline phase in epitaxial La 2 O 3 on SiO 2 indicates that the lattice mismatch between SiO 2 and La 2 O 3 is provided large to prevent the formation of even short-range orders in La 2 O 3 film.