Theoretical study on silicon‐nitride film growth: Ab initio molecular orbital calculations
Theoretical study on silicon‐nitride film growth: Ab initio molecular orbital calculations
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氮化硅薄膜生长的理论研究：从头算分子轨道计算
DOI：
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发表时间：
1992
期刊：
影响因子：
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通讯作者：
A. Ishitani
中科院分区：
文献类型：
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作者：
S. Koseki;A. Ishitani
采用从头算分子轨道方法对化学气相沉积过程中SiN薄膜的生长机理进行了理论研究。反应性中间体SiH 2（或SiCl 2）通过SiH 4（或SiH 2Cl 2）的热分解产生。中间体插入NH3的N-H键形成H3 Si-NH 2（或HCl 2Si-NH 2）。从插入产物的Si原子中，H2（或HCl）被消除，并且再次产生亚甲硅烷基样反应位点（-Si-H）。这样的过程产生各种SiN颗粒。在SiN薄膜表面，SiH 2（或SiCl 2）的插入和H2（或HCl）的排除似乎是反复发生的，这导致了SiN薄膜的生长。因此，SiH 2和SiCl 2的化学特征可以解释SiH 4 +NH3和SiH 2Cl 2 +NH3的混合物之间的膜生长机制的差异。
The growth mechanism of SiN films in the chemical vapor deposition process was theoretically investigated using ab initio molecular orbital methods. A reactive intermediate SiH2 (or SiCl2) is produced by the thermal decomposition of SiH4 (or SiH2Cl2). The intermediate inserts into the N—H bond of NH3 to form H3Si—NH2 (or HCl2Si—NH2). From the Si atom of the insertion product, H2 (or HCl) is eliminated and a silylene‐like reaction site (—Si—H) is created again. Such processes generate various kinds of SiN particles. On the surface of SiN film, SiH2 (or SiCl2) insertion and H2 (or HCl) elimination seem to occur repeatedly, which leads to the SiN film growth. Thus, the chemical features of SiH2 and SiCl2 may explain the difference of the film‐growth mechanisms between the mixtures of SiH4+NH3 and SiH2Cl2+NH3.