Study on properties and functionalization of nonstoichiometric silicon-titanium nitride and oxide

为了阐明62keV氮离子(N_2~+)注入TiN_y薄膜的原子生长过程，利用电子能量损失谱(EELS)的原位电子显微镜，结合分子轨道计算，研究了加热和氮化对TiN_y薄膜中H和/或N原子浓度以及薄膜晶体结构和电子结构的影响。考虑到钛亚晶格与配体N原子的成键作用，阐明了TiN_y是氮离子注入到hcp-Ti中，通过hcp-Ti向fcc-Ti亚晶格的外延转变而形成的，部分继承了hcp-Ti的原子排列，并伴随着转变后的fcc-Ti的氧位被N原子占据。

In order to clarify atomistic growth processes of TiN_y films due to the implantation of nitrogen ions (N_2^+) with 62keV into Ti films, changes of the concentration of H and/or N atoms in Ti films, and of the crystallographic and electronic structures of the films by heating and by nitriding have been investigated by in-situ transmission electron microscope (TEM) equipped with electron energy loss spectroscopy (EELS), with the aid of molecular orbital calculations. By taking into account the bonding interaction of Ti sublattices with ligand N atoms, it is clarified that the TiN_y is epitaxially formed by the N-implantation into the hcp-Ti, through the epitaxial transformation of the hcp-Ti to fcc-Ti sublattice, partially inheriting the atomic arrangement of the hcp-Ti, and accompanying the occupation of O-sites of the transformed fcc-Ti by N atoms.