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Electronic properties, doping, and defects in chlorinated silicon nanocrystals

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

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Abstract

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.

Publication metadata

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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