Physics – Condensed Matter – Materials Science
Scientific paper
2008-07-22
Surface Science 601 (2007) 4888-4898
Physics
Condensed Matter
Materials Science
Scientific paper
10.1016/j.susc.2007.08.013
We have studied the segregation of P and B impurities during oxidation of the Si(100) surface by means of combined static and dynamical first-principles simulations based on density functional theory. In the bare surface, dopants segregate to chemically stable surface sites or to locally compressed subsurface sites. Surface oxidation is accompanied by development of tensile surface stress up to 2.9 N/m at a coverage of 1.5 monolayers of oxygen and by formation of oxidised Si species with charges increasing approximately linearly with the number of neighbouring oxygen atoms. Substitutional P and B defects are energetically unstable within the native oxide layer, and are preferentially located at or beneath the Si/SiOx interface. Consistently, first-principles molecular dynamics simulations of native oxide formation on doped surfaces reveal that dopants avoid the formation of P-O and B-O bonds, suggesting a surface oxidation mechanism whereby impurities remain trapped at the Si/SiOx interface. This seems to preclude a direct influence of impurities on the surface electrostatics and, hence, on the interactions with an external environment.
Ciacchi Lucio Colombi
Cole Daniel J.
Payne Mike C.
No associations
LandOfFree
Stress Development and Impurity Segregation during Oxidation of the Si(100) Surface does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Stress Development and Impurity Segregation during Oxidation of the Si(100) Surface, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Stress Development and Impurity Segregation during Oxidation of the Si(100) Surface will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-435927