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Density functional study of oxygen migration processes for silicon quantum dots

Lookup NU author(s): Richard Eyre, Professor Jon Goss, Professor Patrick Briddon


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The migration kinetics of oxygen inserted into the surface back-bond network of hydrogen-terminated silicon quantum dots has been examined. Diffusions both inward and lateral to the surface have been modeled. We find activation energies for migration generally far exceed the thermal energy available at room temperature, and thermodynamically, the production of subsurface oxygen is not favored. Surface dangling bonds significantly affect migration barriers, stabilize subsurface threefold coordination of oxygen, and surface bridging structures that redshift the onset of optical transitions. We also show that ionization enhances oxygen migration of a fully passivated dot, but it does not favor subsurface oxygen. © 2007 The American Physical Society.

Publication metadata

Author(s): Eyre RJ, Goss JP, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Review B

Year: 2007

Volume: 76

Issue: 24

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society


DOI: 10.1103/PhysRevB.76.245325


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