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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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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
Divisions : Surrey research (other units)
Authors :
Carvalho, A
Öberg, S
Briddon, PR
Date : 14 November 2011
DOI : 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 : 24 Jan 2020 23:20

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