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Temperature effect on the adsorption, diffusion and initial growth mode of ZnO/Al2O3(0001) from first principles

Li Yan-Rong Yu Yi Yang Chun Liu Yong-Hua

Temperature effect on the adsorption, diffusion and initial growth mode of ZnO/Al2O3(0001) from first principles

Li Yan-Rong, Yu Yi, Yang Chun, Liu Yong-Hua
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  • Received Date:  18 March 2005
  • Accepted Date:  04 July 2005
  • Published Online:  20 December 2005

Temperature effect on the adsorption, diffusion and initial growth mode of ZnO/Al2O3(0001) from first principles

  • 1. (1)电子科技大学微电子与固体电子学院,成都 610054; (2)四川师范大学化学学院,成都 610068; (3)四川师范大学计算机软件重点实验室,成都 610068;电子科技大学微电子与固体电子学院,成都 610054; (4)中国工程物理研究院化工材料研究所,绵阳 621900

Abstract: A heteroepitaxial growth model of the ZnO film on sapphire(0001) is simulated using the plane wave ultrasoft pseudo-potential method based on density functional theory. It is found that interfacial atoms have different diffusivity at 400,600 and 800℃. The temperature has a decisive effect on the surface and interface structures of ZnO/α-Al2O3(0001) and on the growth mode of ZnO thin films. In the whole process of the adsorption and growth of ZnO, the diffusivity of O atoms is higher than that of Zn, and the interlayer diffusion has an important role in the homogeneous growth of the thin films. There exist two growth modes of ZnO on sapphire (0001), which is further demonstrated by theoretical calculation. The growth mode at about 400℃ has the character of mainly spiral-twisted growth with Zn hexagonal symmetry structure, and it is favorable for forming the Zn-terminated surface. In the case of 600℃, a regular in-plane growth is observed, which facilitates the O-terminated surface of the nO thin film. It can be concluded from the calculation that the number of Zn vacancies is greater than that of O in the atomic layer of ZnO film near the α-Al2O3(0001) substrate surface.

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