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Electronic properties, doping and defects in chlorinated silicon nanocrystals

Carvalho, A, Öberg, S, Rayson, MJ and Briddon, PR (2011) Electronic properties, doping and defects in chlorinated silicon nanocrystals Phys. Rev. B, 86.

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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.

Item Type: Article
Authors :
NameEmailORCID
Carvalho, AUNSPECIFIEDUNSPECIFIED
Öberg, SUNSPECIFIEDUNSPECIFIED
Rayson, MJm.j.rayson@surrey.ac.ukUNSPECIFIED
Briddon, PRUNSPECIFIEDUNSPECIFIED
Date : 14 November 2011
Identification Number : 10.1103/PhysRevB.86.045308
Uncontrolled Keywords : cond-mat.mes-hall, cond-mat.mes-hall
Related URLs :
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 13:03
Last Modified : 17 May 2017 13:03
URI: http://epubs.surrey.ac.uk/id/eprint/837751

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