Electronic structure of the ideal Si (001) surface by first-principles calculations

Abstract

Abstract The electronic structure of Si nanofilms with an ideal unreconstructed surface (001) was modeled using the full-potential linearized augmented plane wave method. Total and local density of states spectra are calculated. The transformation of the electronic structure of nanofilms with an increase in their thickness from 1 to 10 silicon elementary cells along the crystallographic direction Z (4-40 monoatomic layers) is considered. A layer-by-layer analysis of a nanofilm electronic structure with a thickness of 40 atomic layers was performed.