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High-throughput screening of extrinsic point defect properties in Si and Ge : database and applications

Michael Sluydts UGent, Michael Pieters, Jan Vanhellemont UGent, Veronique Van Speybroeck UGent and Stefaan Cottenier UGent (2016) CHEMISTRY OF MATERIALS. 29(3). p.975-984
abstract
Increased computational resources now make it possible to generate large data sets solely from first principles. Such "high-throughput" screening is employed to create a database of embedding enthalpies for extrinsic point defects and their vacancy complexes in Si and Ge for 73 impurities from H to Rn. Calculations are performed both at the PBE and HSE06 levels of theory. The data set is verified by comparison of the predicted lowest-enthalpy positions with experimental observations. The effect of temperature on the relative occupation of defect sites is estimated through configurational entropy. Potential applications are demonstrated by selecting optimal vacancy traps, directly relevant to industrial processes such as Czochralski growth as a means to suppress void formation.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
INITIO MOLECULAR-DYNAMICS, DENSITY-FUNCTIONAL THEORY, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, CRYSTAL-GROWTH, SILICON, GERMANIUM, TRANSISTOR, VACANCIES, HISTORY
journal title
CHEMISTRY OF MATERIALS
Chem. Mat.
volume
29
issue
3
pages
975 - 984
Web of Science type
Article
Web of Science id
000394924100013
JCR category
MATERIALS SCIENCE, MULTIDISCIPLINARY
JCR impact factor
9.466 (2016)
JCR rank
15/275 (2016)
JCR quartile
1 (2016)
ISSN
0897-4756
DOI
10.1021/acs.chemmater.6b03368
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
8518835
handle
http://hdl.handle.net/1854/LU-8518835
date created
2017-04-27 12:03:20
date last changed
2017-05-08 07:22:10
@article{8518835,
  abstract     = {Increased computational resources now make it possible to generate large data sets solely from first principles. Such {\textacutedbl}high-throughput{\textacutedbl} screening is employed to create a database of embedding enthalpies for extrinsic point defects and their vacancy complexes in Si and Ge for 73 impurities from H to Rn. Calculations are performed both at the PBE and HSE06 levels of theory. The data set is verified by comparison of the predicted lowest-enthalpy positions with experimental observations. The effect of temperature on the relative occupation of defect sites is estimated through configurational entropy. Potential applications are demonstrated by selecting optimal vacancy traps, directly relevant to industrial processes such as Czochralski growth as a means to suppress void formation.},
  author       = {Sluydts, Michael and Pieters, Michael and Vanhellemont, Jan and Van Speybroeck, Veronique and Cottenier, Stefaan},
  issn         = {0897-4756},
  journal      = {CHEMISTRY OF MATERIALS},
  keyword      = {INITIO MOLECULAR-DYNAMICS,DENSITY-FUNCTIONAL THEORY,TOTAL-ENERGY CALCULATIONS,WAVE BASIS-SET,CRYSTAL-GROWTH,SILICON,GERMANIUM,TRANSISTOR,VACANCIES,HISTORY},
  language     = {eng},
  number       = {3},
  pages        = {975--984},
  title        = {High-throughput screening of extrinsic point defect properties in Si and Ge : database and applications},
  url          = {http://dx.doi.org/10.1021/acs.chemmater.6b03368},
  volume       = {29},
  year         = {2016},
}

Chicago
Sluydts, Michael, Michael Pieters, Jan Vanhellemont, Veronique Van Speybroeck, and Stefaan Cottenier. 2016. “High-throughput Screening of Extrinsic Point Defect Properties in Si and Ge : Database and Applications.” Chemistry of Materials 29 (3): 975–984.
APA
Sluydts, M., Pieters, M., Vanhellemont, J., Van Speybroeck, V., & Cottenier, S. (2016). High-throughput screening of extrinsic point defect properties in Si and Ge : database and applications. CHEMISTRY OF MATERIALS, 29(3), 975–984.
Vancouver
1.
Sluydts M, Pieters M, Vanhellemont J, Van Speybroeck V, Cottenier S. High-throughput screening of extrinsic point defect properties in Si and Ge : database and applications. CHEMISTRY OF MATERIALS. 2016;29(3):975–84.
MLA
Sluydts, Michael, Michael Pieters, Jan Vanhellemont, et al. “High-throughput Screening of Extrinsic Point Defect Properties in Si and Ge : Database and Applications.” CHEMISTRY OF MATERIALS 29.3 (2016): 975–984. Print.