温度对Pt/Au异质外延薄膜生长影响的分子动力学模拟
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摘要
异质外延生长的研究是薄膜生长中的重要研究方向,要认识异质薄膜生长的物理本质必须从原子级别来研究,无论是对改进制备工艺,还是提高薄膜质量都有着十分重要的指导作用。本文利用计算机模拟方法,采用了EAM原子间相互作用势对Pt/A(?)(111)异质外延生长进行了模拟,分析了不同的沉积温度对薄膜表面粗糙度的影响、薄膜的生长模式、薄膜和衬底界面处的互扩散现象、薄膜各原子层相对密度的变化关系等方面,并简单分析了在外界条件下,Pt/Au薄膜和Au/Pt薄膜生长状态的差异。
本文主要结论如下：
1.沉积温度影响Pt/Au外延薄膜的生长模式：在300K-700K沉积温度下,Pt/Au体系在生长初期均表现为二维的层状生长模式；但随外延时间的增长,在300K的温度下,Pt薄膜会呈现出三维的小岛状生长模式；在500K和700K的温度下,薄膜的生长模式则逐渐过渡到层状生长；在700K的温度下,Pt薄膜呈现出明显的层状生长特征。
2.沉积温度影响Pt/Au外延薄膜的结构：随沉积温度的升高,Pt/Au薄膜的表面形貌由粗糙逐渐过渡为光滑,内部原子排列也越来越致密。
3.沉积温度影响Pt/Au外延薄膜的界面互扩散：随沉积温度的升高,Pt/Au薄膜界面处的互扩散现象增强,300K和500K时,界面互扩散仅有2-3个原子层,扩散的原子数也很少,而700K时,界面互扩散可达7-9个原子层,存在大量的互扩散原子。
4.温度对Au/Pt体系外延生长的影响规律类似,但在相同的条件下,Au/Pt体系比Pt/Au体系表面粗糙度更低,并且无界面互扩散现象。
Heteroepitaxial growth is an important research direction in thin film field. We should study the atomic level to recognize the physical nature of the heterogeneitaxial thin film growth,, whether it isthe improving improvement of the preparation process, and or to the enhancement of the quality of films have plays a very important role in guiding. In this paper, we use computer simulation method to simulate Au/Pt (001) and Pt/Au (001) heteroepitaxial growth, using by the EAM interaction potential between atoms and, respectively, for Au/Pt (001) and Pt/Au (001) heteroepitaxial growth has been simulated,analyzed the effect of the film surface roughness with the different substrate temperature on the film surface roughness, the film growth mode, film and substrate interdiffusion phenomena at the interface and the changing relationship of relative density of atomic layer film of the changes in the relationship and so on. We analyze the difference between Au/Pt thin film and Pt/Au thin film in the external conditions.
In this paper, the main conclusions are:
1、Pt/Au epitaxial thin film growth mode with different deposition temperature: Pt/Au system in the initial stage of growth shows two-dimensional layer growth mode between 300K and 700K.But with the extension of time, Pt films will be showing a three-dimensional island-like growth pattern at 300K. At 500K and 700K, the film growth mode gradually transforms to the layer growth. At 700K, Pt films exhibite a clear layer growth characteristics.
2、The deposition temperature affects Pt/Au epitaxial film structure:Pt/Au film surface morphology gradually transforms to glossy from roughness and the internal atomic arrangement becomes increasingly dense.
3、The deposition temperature influences Pt/Au epitaxial film interface interdiffusion:Pt/Au thin film interdiffusion phenomena at the interface with the deposition temperature. At 300K and 500K, the interface interdiffusion has only 2-3 atomic layers and the diffusion of atoms is also small, while and 700K, the interface interdiffusion is up to 7-9 atomic layers and there are a lot of inter-atomic diffusion.
4、The regular is similar when we analyze the influence of the epitaxial growth of Au/Pt system with the different temperature. However, Au/Pt system shows lower surface roughness than the Pt/Au system and no interface interdiffusion phenomena in the same conditions.
本文主要结论如下：
1.沉积温度影响Pt/Au外延薄膜的生长模式：在300K-700K沉积温度下,Pt/Au体系在生长初期均表现为二维的层状生长模式；但随外延时间的增长,在300K的温度下,Pt薄膜会呈现出三维的小岛状生长模式；在500K和700K的温度下,薄膜的生长模式则逐渐过渡到层状生长；在700K的温度下,Pt薄膜呈现出明显的层状生长特征。
2.沉积温度影响Pt/Au外延薄膜的结构：随沉积温度的升高,Pt/Au薄膜的表面形貌由粗糙逐渐过渡为光滑,内部原子排列也越来越致密。
3.沉积温度影响Pt/Au外延薄膜的界面互扩散：随沉积温度的升高,Pt/Au薄膜界面处的互扩散现象增强,300K和500K时,界面互扩散仅有2-3个原子层,扩散的原子数也很少,而700K时,界面互扩散可达7-9个原子层,存在大量的互扩散原子。
4.温度对Au/Pt体系外延生长的影响规律类似,但在相同的条件下,Au/Pt体系比Pt/Au体系表面粗糙度更低,并且无界面互扩散现象。
Heteroepitaxial growth is an important research direction in thin film field. We should study the atomic level to recognize the physical nature of the heterogeneitaxial thin film growth,, whether it isthe improving improvement of the preparation process, and or to the enhancement of the quality of films have plays a very important role in guiding. In this paper, we use computer simulation method to simulate Au/Pt (001) and Pt/Au (001) heteroepitaxial growth, using by the EAM interaction potential between atoms and, respectively, for Au/Pt (001) and Pt/Au (001) heteroepitaxial growth has been simulated,analyzed the effect of the film surface roughness with the different substrate temperature on the film surface roughness, the film growth mode, film and substrate interdiffusion phenomena at the interface and the changing relationship of relative density of atomic layer film of the changes in the relationship and so on. We analyze the difference between Au/Pt thin film and Pt/Au thin film in the external conditions.
In this paper, the main conclusions are:
1、Pt/Au epitaxial thin film growth mode with different deposition temperature: Pt/Au system in the initial stage of growth shows two-dimensional layer growth mode between 300K and 700K.But with the extension of time, Pt films will be showing a three-dimensional island-like growth pattern at 300K. At 500K and 700K, the film growth mode gradually transforms to the layer growth. At 700K, Pt films exhibite a clear layer growth characteristics.
2、The deposition temperature affects Pt/Au epitaxial film structure:Pt/Au film surface morphology gradually transforms to glossy from roughness and the internal atomic arrangement becomes increasingly dense.
3、The deposition temperature influences Pt/Au epitaxial film interface interdiffusion:Pt/Au thin film interdiffusion phenomena at the interface with the deposition temperature. At 300K and 500K, the interface interdiffusion has only 2-3 atomic layers and the diffusion of atoms is also small, while and 700K, the interface interdiffusion is up to 7-9 atomic layers and there are a lot of inter-atomic diffusion.
4、The regular is similar when we analyze the influence of the epitaxial growth of Au/Pt system with the different temperature. However, Au/Pt system shows lower surface roughness than the Pt/Au system and no interface interdiffusion phenomena in the same conditions.
引文
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[12]Poelsema B, Kunkel R, Nagel N, et al. New phenomena in homoepitaxial growth of metals, Applied Physics A,1991, Vol.53(5):369-376
[13]Flynn-Sanders D K, Evans J W, Thiel P A, Homoepitaxial growth on Pd (100), Surface Science,1993, Vol.289(1-2):75-84
[14]Ernst H J, Fabre F, Lapujoulade J, Growth of Cu on Cu (100), Surface Science,1992, Vol. 275(1-2):L682-L684
[15]Bedrossian P, Poelsema B, Rosenfeld G, et al. Electron density contour smoothening for epitaxial Ag islands on Ag (100), Surface Science,1995, Vol.334(1-3):1-9
[16]Purcell S T, Heinrich B, Arrott A S, Intensity oscillations for electron beams reflected during epitaxial growth of metals, Physical Review B,1987, Vol.35(12):6458-6460
[17]Zhang Z H, Hasegwa S, Ino S, RHEED intensity oscillation during epitaxial growth of Ag on Si(111) surfaces at low temperature, Physical Review B,1997, Vol.55(15):9983-9989
[18]van der Vegt H A, van Pinxteren H M, Lohmeier, M, et al. Surfactant-induced layer-by-layer growth of Ag on Ag(111), Physical review letters.,1992, Vol.68(22):3335-3338
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[21]van der Vegt H A, Huisman W J, Howes P B, et al. Surfactants used in Ag (111) homoepitaxy: Sb, In, Pt and O2, Surface science,1996, Vol.365(2):205-211
[22]Murry P W, Stensgaard I, Laegsgaard E, et al. Growth and structure of Pd alloys on Cu (100), Surface science,1996, Vol.365(3):591-601
[23]Zhang Z Y, Lagally M G, Atomic-scale mechanisms for surfactant-mediated layer-by-layer growth in homoepitaxy, Physical review letters,1994, Vol.72(5):693-696
[24]Jacobsen J, Nielsen L P, Besenbacher F, et al. Atomic-scale determination of misfit dislocation loops at metal-metal interfaces, Physical review letters,1995, Vol.75(3):489-492
[25]Cunther C, Vrijmoeth J, Hwang R Q, et al. Strain relaxation in hexagonally close-packed metal-metal interfaces, Physical review letters,1995, Vol.74(5):754-757
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