Using a first-principles approach, we investigate the origin of the fine structure in Si 2p photoelectron spectra at the Si(100)2×1 surface and at the Si(100)-SiO2 interface. Calculated and measured shifts show very good agreement for both systems. By using maximally localized Wannier functions, we provide an interpretation in which the effects due to the electronegativity of second nearest neighbor atoms and due to the local strain field are distinguished. Hence, in combination with accurate modeling, photoelectron spectroscopy can provide a direct measure of the strain field at the atomic scale.
@article{arxiv.cond-mat/0703424,
title = {Core-Level Photoelectron Spectroscopy Probing Local Strain at Silicon Surfaces and Interfaces},
author = {Oleg V. Yazyev and Alfredo Pasquarello},
journal= {arXiv preprint arXiv:cond-mat/0703424},
year = {2009}
}
Comments
to appear in the Proceedings of the 28th International Conference on the Physics of Semiconductors (Vienna, Austria, July 24-28, 2006). Original work: Phys. Rev. Lett. 96, 157601 (2006)