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Density functional theory study on the B doping and B/P codoping of Si nanocrystals embedded in SiO2

Zhenyi Ni, Xiaodong Pi, Stefaan Cottenier UGent and Deren Yang (2017) PHYSICAL REVIEW B. 95(7).
abstract
Doping silicon nanocrystals (Si NCs) embedded in silicon dioxide (SiO2) with boron (B) and phosphorus (P) is a promising way of tuning the properties of Si NCs. Here we take advantage of density functional theory to investigate the dependence of the structural and electronic properties of Si NCs embedded in SiO2 on the doping of B and P. The locations and energy-level schemes are examined for singularly B-doped or B/P-codoped Si NCs embedded in SiO2 with a perfect or defective Si/SiO2 interface at which a Si dangling bond exists. A dangling bond plays an important role in the doping of Si NCs with B or B/P. The doping behavior of B in Si NCs embedded in SiO2 vastly differs from that of P. The electronic structure of a B/P-codoped Si NC largely depends on the distribution of the dopants in the NC.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
journal title
PHYSICAL REVIEW B
volume
95
issue
7
article number
075307
publisher
American Physical Society (APS)
Web of Science type
Article
Web of Science id
000394658900008
ISSN
2469-9950
2469-9969
DOI
10.1103/physrevb.95.075307
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
8518844
handle
http://hdl.handle.net/1854/LU-8518844
alternative location
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.075307
date created
2017-04-27 12:29:54
date last changed
2017-05-05 09:06:14
@article{8518844,
  abstract     = {Doping silicon nanocrystals (Si NCs) embedded in silicon dioxide (SiO2) with boron (B) and phosphorus (P) is a promising way of tuning the properties of Si NCs. Here we take advantage of density functional theory to investigate the dependence of the structural and electronic properties of Si NCs embedded in SiO2 on the doping of B and P. The locations and energy-level schemes are examined for singularly B-doped or B/P-codoped Si NCs embedded in SiO2 with a perfect or defective Si/SiO2 interface at which a Si dangling bond exists. A dangling bond plays an important role in the doping of Si NCs with B or B/P. The doping behavior of B in Si NCs embedded in SiO2 vastly differs from that of P. The electronic structure of a B/P-codoped Si NC largely depends on the distribution of the dopants in the NC.},
  articleno    = {075307},
  author       = {Ni, Zhenyi and Pi, Xiaodong and Cottenier, Stefaan and Yang, Deren},
  issn         = {2469-9950},
  journal      = {PHYSICAL REVIEW B},
  language     = {eng},
  number       = {7},
  publisher    = {American Physical Society (APS)},
  title        = {Density functional theory study on the B doping and B/P codoping of Si nanocrystals embedded in SiO2},
  url          = {http://dx.doi.org/10.1103/physrevb.95.075307},
  volume       = {95},
  year         = {2017},
}

Chicago
Ni, Zhenyi, Xiaodong Pi, Stefaan Cottenier, and Deren Yang. 2017. “Density Functional Theory Study on the B Doping and B/P Codoping of Si Nanocrystals Embedded in SiO2.” Physical Review B 95 (7).
APA
Ni, Z., Pi, X., Cottenier, S., & Yang, D. (2017). Density functional theory study on the B doping and B/P codoping of Si nanocrystals embedded in SiO2. PHYSICAL REVIEW B, 95(7).
Vancouver
1.
Ni Z, Pi X, Cottenier S, Yang D. Density functional theory study on the B doping and B/P codoping of Si nanocrystals embedded in SiO2. PHYSICAL REVIEW B. American Physical Society (APS); 2017;95(7).
MLA
Ni, Zhenyi, Xiaodong Pi, Stefaan Cottenier, et al. “Density Functional Theory Study on the B Doping and B/P Codoping of Si Nanocrystals Embedded in SiO2.” PHYSICAL REVIEW B 95.7 (2017): n. pag. Print.