Long-range Interaction between Impurity Boron Atoms and Surface Broken Bonds in Porous Silicon: DFT Calculations

Authors F.A. Ptashchenko

State University “Odessa Maritime Academy”, 8, Didrikhson Str., 65029 Odessa, Ukraine

Е-mail fed.ptas@gmail.com
Issue Volume 10, Year 2018, Number 1
Dates Received 05 October 2017; revised manuscript received 15 November 2017; published online 24 February 2018
Citation F.A. Ptashchenko, J. Nano- Electron. Phys. 10 No 1, 01022 (2018)
DOI 10.21272/jnep.10(1).01022
PACS Number(s) 68.43.Bc, 82.65._r
Keywords DFT calculations, Porous silicon (3) , pb-centers, Doping passivation.

DFT calculations show that the passivation of boron atoms impurity in porous silicon (PS) and silicon nanowires (SiNWs) by surface broken bonds or pb-centers with a certain probability occurs at relatively large distances – up to 25 Å, that is, through dozens of atomic layers. This allows us to explain the dimensions of PS nanoparticles obtained after electrochemical etching. Ionized B atom and pb-center interact with long-range forces that are more complex than Coulomb forces.

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