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| Theoretical study of ZnO adsorption and bonding on Al_2O_3(0001) surface | |
| 作者姓名： | LI Yanrong YANG Chun XUE Weidong LI Jinshan & LIU Yonghua .Institute of Microelectronics and Solid State Electronics University of Electronic Science and Technol- ogy of China Chengdu China .Institute of Mathematics and Software Science Sichuan Normal University Chengdu China .Institute of Chemical Materials China Academy of Engineering Physics Mianyang China |
| 作者单位： | LI Yanrong1，YANG Chun1，2，XUE Weidong1，LI Jinshan3 & LIU Yonghua3 1.Institute of Microelectronics and Solid State Electronics，University of Electronic Science and Technol- ogy of China，Chengdu 610054，China;2.Institute of Mathematics and Software Science，Sichuan Normal University，Chengdu 610068，China;3.Institute of Chemical Materials，China Academy of Engineering Physics，Mianyang 621000，China |
| 基金项目： | 国家重点基础研究发展计划(973计划)，the Application and Basic Research of Sichuan Province，the Key Foundation of Sichuan Province Education Bureau |
| 摘 要： | Sapphire (α-Al2O3) and silicon (Si) are widely applied as the substrates of the highquality ZnO thin films prepared by pulse laser deposition (PLD) and molecule beamepitaxy (MBE) technology. The adhesion, diffusivity, and bonding of the particles on thesubstrates play a significant role in the forming and initial growing of nucleation for filmgrowth, and directly influence the quality of the entire thin films1]. No sufficient studiesand experiments are available on the surface atomic str… |
| 关 键 词： | α-Al2O3(0001) ZnO ab initio molecular dynamics chemical adsorption density of states. |
Theoretical study of ZnO adsorption and bonding on Al2O3 (0001) surface |
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| LI Yanrong,YANG Chun,,XUE Weidong,LI Jinshan & LIU Yonghua .Institute of Microelectronics and Solid State Electronics,University of Electronic Science and Technol- ogy of China,Chengdu ,China,.Institute of Mathematics and Software Science,Sichuan Normal University,Chengdu ,China,.Institute of Chemical Materials,China Academy of Engineering Physics,Mianyang ,China.Theoretical study of ZnO adsorption and bonding on Al_2O_3(0001) surface[J].Science in China(Physics Astronomy),2004,47(6). | |
| Authors: | LI Yanrong YANG Chun XUE Weidong Li Jinshan LIU Yonghua |
| Institution: | 1. Institute of Microelectronics and Solid State Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China 2. Institute of Microelectronics and Solid State Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China;Institute of Mathematics and Software Science, Sichuan Normal University, Chengdu 610068, China 3. Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621000, China |
| Abstract: | ZnO adsorption on sapphire (0001) surface is theoretically calculated by using a plane wave ultrasoft pseudo-potential method based on ab initio molecular dynamics. The results reveal that the surface relaxation in the first layer Al-O is reduced, even eliminated after the surface adsorption of ZnO, and the chemical bonding energy is 434.3(±38.6) kJ·mol-1. The chemical bond of ZnO (0.185 ± 0.01 nm) has a 30° angle away from the adjacent Al-O bond, and the stable chemical adsorption position of the Zn is deflected from the surface O-hexagonal symmetry with an angle of about 30°. The analysis of the atomic populations, density of state and bonding electronic density before and after the adsorption indicates that the chemical bond formed by the O2- of the ZnO and the surface Al3+ has a strong ionic bonding characteristic, while the chemical bond formed by the Zn2+ and the surface O2- has an obvious covalent characteristic, which comes mainly from the hybridization of the Zn 4s and the O 2p and partially from that of the Zn 3d and the O 2p. |
| Keywords: | α-Al2O3(0001) ZnO ab initio molecular dynamics chemical adsorption density of states |
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