Phys. Rev. Lett. 85, 2773 - 2776 (2000)Dangling Bond Defects at Si-SiO2 Interfaces: Atomic Structure of the Pb1 Center |
András Stirling1,2, Alfredo Pasquarello1,3, J.-C. Charlier1,4, and Roberto Car1,5
1Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), PPH-Ecublens, CH-1015 Lausanne, Switzerland
2Institute of Isotope and Surface Chemistry, Budapest, P.O. Box 77, H-1525, Hungary
3Ecole Polytechnique Fédérale de Lausanne (EPFL), PPH-Ecublens, CH-1015 Lausanne, Switzerland
4Unité de Physico-Chimie et de Physique des Matériaux, Université Catholique de Louvain, 1 Place Croix du Sud, B-1348 Louvain-la-Neuve, Belgium
5Department of Chemistry and Princeton Materials Institute, Princeton University, Princeton, New Jersey 08544-1009
Received 3 March 2000
Using a first-principles approach, we characterize dangling bond defects at Si-SiO2 interfaces by calculating hyperfine parameters for several relaxed structures. Interface models, in which defect Si atoms remain close to crystalline sites of the substrate upon relaxation, successfully describe Pb and Pb0 defects at (111) and (100) interfaces, respectively. On the basis of calculated hyperfine parameters, we discard models of the Pb1 defect containing a first neighbor shell with an O atom or a strained bond. A novel model consisting of an asymmetrically oxidized dimer yields hyperfine parameters in excellent agreement with experiment and is proposed as the structure of the Pb1 center.
©2000 The American Physical Society
URL: http://link.aps.org/abstract/PRL/v85/p2773
DOI: 10.1103/PhysRevLett.85.2773
PACS: 68.35.Dv, 61.72.Ji, 76.30.Mi
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