Al-AlN-TiN多层膜中锌掺杂AlN层的第一性原理模拟
First-principles modeling of zincblende AlN layer in Al-AlN-TiN multilayers
摘要：
建立了一种氮原子向Al晶格扩散的亚稳Zn掺杂AlN薄膜生长机理。利用第一性原理密度泛函理论，我们研究了AlN作为锌层相的热力学稳定性的可能性，由于外延应变和界面效应，这不能解释锌层AlN的形成。通过氮原子直接扩散到Al八面体和四面体晶体中，比较了岩盐和锌盐AlN在面心立方Al中的形成能。锌掺杂AlN薄膜的形成是一个动力学驱动的过程，而不是热力学驱动的过程。
英文摘要：
An unusual growth mechanism of metastable zincblende AlN thin film by diffusion of nitrogen atoms into Al lattice is established. Using first-principles density functional theory, we studied the possibility of thermodynamic stability of AlN as a zincblende phase due to epitaxial strains and interface effect, which fails to explain the formation of zincblende AlN. We then compared the formation energetics of rocksalt and zincblende AlN in fcc Al through direct diffusion of nitrogen atoms to Al octahedral and tetrahedral interstitials. The formation of zincblende AlN thin film is determined to be a kinetically driven process, not a thermodynamically driven process.
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