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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。
In order to study the formation of interface during the growth of Ti-Si-N films, the structures of 3N-2Ti-1Si, 4N-1Ti-1Si and 4N-2Ti-1Si islands on TiN (001) Type of total energy and adsorption energy, and by using the elastic band (NEB) method to calculate the island structure evolution of the required migration activation energy. The calculated results show that the configuration of Ti particles in the island is a low-energy stable structure formed by the separation of the SiN phase from the TiN phase. In the case of 3N-2Ti-1Si, 4N-1Ti-1Si and 4N-2Ti-1Si three kinds of configuration evolution way, 3N-2Ti-1Si configuration evolution activation energy required is small, more easily to achieve the structural evolution; appropriate increase in the deposition rate of N particles, can make the island structure The activation energy required for the evolution of the shape decreases, promoting the separation of the SiN phase and the TiN phase. When the ratio of the number of particles of N and Ti reaches 3: 2, the interface is most easily formed.