Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts
Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts
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氮化 Si(001) 表面和 Si(001)-SiO2 界面的氮键构型：核心能级位移的第一性原理研究
DOI：
10.1103/physrevb.63.075307
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发表时间：
2001
影响因子：
3.7
通讯作者：
A. Pasquarello
中科院分区：
文献类型：
--
作者：
G. Rignanese;A. Pasquarello
利用第一性原理方法，我们通过比较计算的核能级位移和测量的光电发射光谱，研究了氮化Si（001）表面和Si(001)-SiO2界面的氮键构型。在完全松弛的模型结构中，N原子出现在各种位置和键构型中，特别是包括H近邻和悬空键。通过建立N原子的成键环境与其1s核能级位移之间的对应关系，我们为氮化表面和氮化界面的实验光发射光谱的解释提供了一种方案。我们还计算了Si- 2p核能级的偏移，重点考虑了Si- n键的影响，结果与实验结果吻合较好。
Using a first-principles approach, we investigate nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces by comparing calculated core-level shifts with measured photoemission spectra. Fully relaxed model structures are generated in which N atoms occur in a variety of positions and bonding configurations that include, in particular, H nearest neighbors and dangling bonds. By establishing a correspondence between the bonding environment of the N atoms and their 1s core-level shifts, we provide a scheme for the interpretation of experimental photoemission spectra for both the nitrided surface and the nitrided interface. We also calculate Si 2p core-level shifts focusing on the effects of Si-N bonds, and find good agreement with experiment also in this case.