摘要:
为了研究Ti-Si-N薄膜生长过程中界面的形成,采用第一性原理计算了在TiN(001)表面上3N-2Ti-1Si、4N-1Ti-1Si和4N-2Ti-1Si岛的各构型的总能量和吸附能,并且利用推移弹性带(NEB)的方法计算了各岛构型演变过程中所需的迁移激活能。计算结果表明: Ti粒子在岛内的构型是低能量的稳定结构,这种构型是由SiN相从TiN相中分离出来而形成的;在3N-2Ti-1Si、4N-1Ti-1Si和4N-2Ti-1Si 3种构型的演变方式中,3N-2Ti-1Si构型演变所需的激活能较小,更容易实现构型演变;适量地增加N粒子的沉积比例,可以使岛构型演变所需的激活能减小,促进SiN相与TiN相的分离;当N与Ti的粒子数比例达到3:2时,界面最容易形成。
Abstract:
In order to study the interface formation in the growth process of Ti-Si-N films, the first principle calculations were used to investigate the total energies and adsorption energies of 3N-2Ti-1Si, 4N-1Ti-1Si and 4N-2Ti-1Si island configurations on the TiN (001) surface.And the migration activation energies of these islands' configuration evolutions were investigated by nudged elastic band (NEB) method.The calculations results show that the configurations of Ti particle inside the islands are generally stable structures with low energy, which are formed by the separation of SiN phase from TiN phase.Among the configuration evolutions of 3N-2Ti-1Si, 4N-1Ti-1Si and 4N-2Ti-1Si islands, activation energy of 3N-2Ti-1Si island evolution is relative low, and it is easier to realize configuration evolution.With the increasing of the deposition ratio of N particles moderately, the activation energies of configuration evolutions decrease, which promotes the separation of SiN and TiN phase.When the proportion of N and Ti is 3:2, the interface is most likely to form.
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