Si 2p core-level shifts at the Si(001)-SiO2 interface: A first-principles study

TY - JOUR

T1 - Si 2p core-level shifts at the Si(001)-SiO2 interface

T2 - A first-principles study

AU - Pasquarello, Alfredo

AU - Hybertsen, Mark S.

AU - Car, Roberto

N1 - Copyright: Copyright 2015 Elsevier B.V., All rights reserved.

PY - 1995

Y1 - 1995

N2 - Using a first-principles approach, we calculate core-level shifts at the Si(001)-SiO2 interface. By fully relaxing interfaces between Si and tridymite, a crystalline form of SiO2, we obtain interface models with good local structural properties and with no electronic states in the Si gap. Calculated values of Si 2p core-level shifts agree well with data from photoemission experiments and show a linear dependence on the number of nearest-neighbor oxygen atoms. Core-hole relaxation accounts for ∼50% of the total shifts, in good agreement with Auger experiments.

AB - Using a first-principles approach, we calculate core-level shifts at the Si(001)-SiO2 interface. By fully relaxing interfaces between Si and tridymite, a crystalline form of SiO2, we obtain interface models with good local structural properties and with no electronic states in the Si gap. Calculated values of Si 2p core-level shifts agree well with data from photoemission experiments and show a linear dependence on the number of nearest-neighbor oxygen atoms. Core-hole relaxation accounts for ∼50% of the total shifts, in good agreement with Auger experiments.

UR - https://www.scopus.com/pages/publications/0000650021

UR - https://www.scopus.com/pages/publications/0000650021#tab=citedBy

U2 - 10.1103/PhysRevLett.74.1024

DO - 10.1103/PhysRevLett.74.1024

M3 - Article

C2 - 10058908

SN - 0031-9007

VL - 74

SP - 1024

EP - 1027

JO - Physical review letters

JF - Physical review letters

IS - 6

ER -