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Effect of Oxidation on the Doping of Silicon Nanocrystals with Group III and Group V Elements

Lookup NU author(s): Dr Alexandra Carvalho, Dr Mark Rayson, Professor Patrick Briddon


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Substitutional group III and group V elements, though commonly used as shallow dopants in bulk silicon, have a limited efficiency in silicon nanocrystals. In this work, we use first principles models of 1.5 nm ninocrystals with hydride- and silanol-terminated surfaces to understand how oxidation influences the 7 segregation and deactivation of dopants at the surface and the dopant binding energies. We show that the surface oxygen layer changes drastically the radial dependence of the dopant formation energy both for donors and for acceptors, but that, independently from the oxidation, dopant diffusion does not take place at operating conditions. Additionally, we show that the oxidation increases the electron binding energy of the P, As, and Sb and decreases the hole binding energy of B, Al, Ga, and In.

Publication metadata

Author(s): Carvalho A, Rayson MJ, Briddon PR

Publication type: Article

Publication status: Published

Journal: Journal of Physical Chemistry C

Year: 2012

Volume: 116

Issue: 14

Pages: 8243-8250

Print publication date: 08/03/2012

ISSN (print): 1932-7447

ISSN (electronic): 1932-7455

Publisher: American Chemical Society


DOI: 10.1021/jp300712v


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Funder referenceFunder name
Calouste Gulbenkian Foundation
FCT Portugal
REG/REA.P1(2010)D/22847Marie Curie Program PEOPLE