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Lookup NU author(s): Dr Alexandra Carvalho, Dr Mark Rayson, Professor Patrick Briddon
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Silicon nanocrystals with diameters between 1 and 3 nm and surfaces passivated by chlorine or a mixture of chlorine and hydrogen were modeled using density functional theory, and their properties compared with those of fully hydrogenated nanocrystals. It is found that fully and partially chlorinated nanocrystals are stable, and have higher electron affinity, higher ionization energy, and lower optical absorption energy threshold. As the hydrogenated silicon nanocrystals, chlorinated silicon nanocrystals doped with phosphorus or boron require a high activation energy to transfer an electron or hole, respectively, to undoped silicon nanocrystals. The electronic levels of surface dangling bonds are similar for both types of surface passivation, although in the chlorinated silicon nanocrystals some fall outside the narrower energy gap.
Author(s): Carvalho A, Oberg S, Rayson MJ, Briddon PR
Publication type: Article
Publication status: Published
Journal: Physical Review B
Year: 2012
Volume: 86
Issue: 4
Print publication date: 09/07/2012
ISSN (print): 1098-0121
ISSN (electronic): 1550-235X
Publisher: American Physical Society
URL: http://dx.doi.org/10.1103/PhysRevB.86.045308
DOI: 10.1103/PhysRevB.86.045308
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