| AlN/Al2O3(0001)薄膜生长与吸附的表面界面结构研究 |
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| 引用本文： | 余毅,梁晓琴,黄平,冯玉芳,杨春.AlN/Al2O3(0001)薄膜生长与吸附的表面界面结构研究[J].电子科技大学学报（自然科学版）,2013,42(5):784-786. |
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| 作者姓名： | 余毅 梁晓琴 黄平 冯玉芳 杨春 |
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| 作者单位： | 1.四川师范大学化学与材料科学学院 成都 610066; |
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| 基金项目： | 国家自然科学基金(50942025,51172150) |
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| 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α-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。
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| 关 键 词： | AlN/Al2O3薄膜 计算机模拟 吸附生长 表面界面 |
| 收稿时间： | 2013-04-03 |
Study of the Structure of the Surface and Interface of the Growth and Absorption of AlN/Al2O3(0001) Film |
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| Affiliation: | 1.College of Chemistry and Materials,Sichuan Normal University Chendu 610066;2.College of Physics and Electronic Engineering,Sichuan Normal University Chendu 610066;3.Visual Computing and Virtual Reality Key Laboratory of Sichuan,Sichuan Normal University Chendu 610066 |
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| Abstract: | 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 of α-Al2O3(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. |
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