Structurally relaxed models of the Si(001)-SiO2 interface

摘要: We present a first‐principles investigation of the structural properties two models for Si(001)–SiO2 interface. The derive from attaching tridymite, crystalline form SiO2, to Si(001), and then allowing full relaxation. These do not show electronic states in silicon gap, as required by electrical experiments. They contain three intermediate oxidation silicon, consistent with photoemission study bond length angle distributions measures local strain. strain is localized transition region at Strain does persist oxide.