Electronic structure and charge transfer in α- and β−Si3N4 and at the Si(111)/Si3N4(001) interface

作     者：G. L. Zhao M. E. Bachlechner 

作者机构：Concurrent Computing Laboratory for Materials Simulations Department of Physics and Astronomy and Department of Computer Science Louisiana State University Baton Rouge Louisiana 70803 

出 版 物：《Physical Review B》 (物理学评论B辑：凝聚态物质与材料物理学)

年 卷 期：1998年第58卷第4期

页      面：1887-1887页

核心收录：

学科分类：07[理学] 0702[理学-物理学] 

摘      要：Using a self-consistent linear combination of atomic orbitals method based on density-functional theory in a local-density approximation, the electronic structure in the high-temperature ceramics α−Si3N4 and β−Si3N4 and at the Si(111)/Si3N4(001) interface have been calculated. The resulting charge transfer suggests that the ionic formula can be written as Si3+1.24N4−0.93. For the Si(111)/Si3N4(001) interface, the silicon atoms from the silicon side lose some electrons to the nitrogen atoms of the silicon nitride side forming Si-N bonds at the interface. The calculated electronic density of states spectrum of Si 2p core levels for this interface is in good agreement with x-ray photoemission spectroscopy experiments.