基于动力学蒙特卡洛方法对化学气相沉积生长薄膜条件的研究

J4 ›› 2015, Vol. 32 ›› Issue (3): 364-370.

基于动力学蒙特卡洛方法对化学气相沉积生长薄膜条件的研究

李朋，杨振雄，赵虎*

北京师范大学物理学系，北京，100875

收稿日期:2014-09-23 修回日期:2015-01-26 出版日期:2015-05-28 发布日期:2015-05-28
通讯作者: 赵虎（1969-），河北景县人，博士，副教授，研究方向：主要从事凝聚态理论，模拟，及介观尺度方面物性的研究。 E-mail:hzh9@ bnu.edu.cn
作者简介:李朋（1988-），河北保定人，研究生，研究方向：薄膜材料物性，材料的计算仿真模拟。E-mail：lipeng@mail.bnu.edu.cn

Growth conditions investigation of Cu thin-films grown by CVD using kinetic monte carlo simulation

Peng Li, Zhenxiong Yang, Hu Zhao*

Department of Physics, Beijing Normal University, Beijing 100875, china

Received:2014-09-23 Revised:2015-01-26 Published:2015-05-28 Online:2015-05-28

摘要/Abstract

摘要：

应用一套新的动力学蒙特卡洛方法模拟化学气相沉积生长薄膜，铜原子随机生长在平方（100）同质晶格上。生长包括几个基本的过程：沉积，表面扩散，原子吸附，原子对成核,岛状生长等。薄膜的生长质量被诸如表面熵的一些参数所描述，表面熵是我们类比信息熵在通信领域的应用所提出的一个新的概念。我们发现低温和较低的覆盖层数往往伴随着粗糙的膜的表面，直到达到临界温度后不再变化，这些结论和实验的结果相一致。我们改变了传统的对薄膜粗糙度的定义，同时发现仅仅用粗糙度这个参数描述薄膜表面粗糙情况是不恰当的。文章最后我们对比结果解释了提出表面熵这个新概念的合理性。

关键词: 薄膜材料, 动力学蒙特卡洛, 生长模拟, 表面粗糙度, 表面熵

Abstract:

A new code has been developed by the method of kinetic Monte Carlo technique to investigate the three-dimensional CVD thin-film growth process. Cu atoms are randomly deposited on L×L Cu (100) lattice. The growth includes several basic processes: deposition, surface diffusion, atom detachment, atom nucleation, clusters growth and so on. Film quality is characterized by several parameters including surface entropy , roughness , flatness parameter etc. We find that lower temperature and less monolayer always come with coarse surface until it reaches the critical temperature , which is consistent with experimental result Surface entropy is a new concept that we first used by analogy with information entropy in the field of communications. We also discover that traditional description of film roughness is not appropriate. At last, we explain that it is reasonable using surface entropy to describe films over all quality.

Key words: thin films materials, kinetic Monte Carlo, growth simulation, surface roughness, surface entropy

李朋，杨振雄, 赵虎. 基于动力学蒙特卡洛方法对化学气相沉积生长薄膜条件的研究[J]. J4, 2015, 32(3): 364-370.

Peng Li, Zhenxiong Yang, Hu Zhao*. Growth conditions investigation of Cu thin-films grown by CVD using kinetic monte carlo simulation[J]. J4, 2015, 32(3): 364-370.

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