Spontaneous N incorporation onto a Si(100) surface.
Spontaneous N incorporation onto a Si(100) surface.
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N 自发掺入 Si(100) 表面。
DOI：
10.1103/physrevlett.90.106101
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发表时间：
2003
影响因子：
8.6
通讯作者：
D. Moon
中科院分区：
文献类型：
--
作者：
Jeong Won Kim;H. Yeom;K. Kong;Byung Deok Yu;Doyeol Ahn;Yong;C. Whang;H. Yi;Y. Ha;D. Moon
用光电子能谱、离子散射和从头算方法研究了Si(100)表面的初始氮化过程。在NO或NH3解离后，发现氮原子即使在室温下也自发形成稳定的、高度配位的N[三键]Si(3)物种。通过从头计算，发现大部分N物种进入占据间隙位置的亚表面硅层，其原子结构和独特的成键机制被阐明。这种异常的吸附行为解释了氮化硅在表面初始形成的原子机制，并对在SiO(X)N(Y)/Si界面形成富N层具有重要意义。
Initial nitridation of the Si(100) surface is investigated using photoemission, ion-scattering and ab initio calculations. After dissociation of NO or NH3, nitrogen atoms are found to spontaneously form a stable, highly coordinated N[triple bond]Si(3) species even at room temperature. The majority of the N species is incorporated into the subsurface Si layers occupying an interstitial site, whose atomic structure and unique bonding mechanism is clarified through ab initio calculations. This unusual adsorption behavior elucidates the atomistic mechanism of initial silicon nitride formation on the surface and has important implication on the N-rich layer formation at the SiO(x)N(y)/Si interface.