AlN/Al_2O_3(0001)薄膜生长与吸附的表面界面结构研究  

Study of the Structure of the Surface and Interface of the Growth and Absorption of AlN/Al_2O_3(0001) Film

作　　者：余毅[1] 梁晓琴[1] 黄平[2] 冯玉芳[1] 杨春[1,3] 

机构地区：[1]四川师范大学化学与材料科学学院,成都610066 [2]四川师范大学物理电子工程学院,成都610066 [3]四川师范大学可视化计算与虚拟现实四川省重点实验室,成都610066

出　　处：《电子科技大学学报》2013年第5期784-786,共3页Journal of University of Electronic Science and Technology of China

基　　金：国家自然科学基金(50942025;51172150)

摘　　要：针对氮化铝异质薄膜的制备,构建了两种AlN/Al2O3(0001)材料生长模型,采用基于密度泛函理论的平面波超软赝势方法,对-Al2O3(0001)表面吸附AlN进行了模拟计算。分析了AlN在表面的吸附位置及其表面界面结构,发现AlN相对具有氧六角对称结构的最近邻的表面Al—O键发生了30°的偏转,稳定的化学吸附消除了吸附前表面Al—O层的驰豫,从而有利于AlN薄膜的铅锌矿结构的形成。In view of the AlN thin films preparation, two AlN/Al2O3（0001） growth models have been built. With the plane wave ultrasoft pseudo-potential method based on the density functional theory, the analog computation of the AlN surface absorption ofα-Al 2 O 3 （0001） has been made. The analysis of the AlN surface absorption site and the structures of surface and interface finds that a 30° angle of deflection exists between AlN and the nearest surface. The stability of the chemical absorption eliminates the relaxation surface absorption of Al-O film and therefore benefits the formation of the wurtzite structure of AlN film.

关 键 词：ALN AL2O3薄膜 计算机模拟 吸附生长 表面界面 

分 类 号：O647[理学—物理化学] O793[理学—化学]