Center for Molecular Modeling - J. Vanhellemont

High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications

msluydts — Fri, 13 Jan 2017 09:58:24 +0000

M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier

Chemistry of Materials

29 (3), pp 975–984

2016

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.

DOI

http://dx.doi.org/10.1021/acs.chemmater.6b03368

Private attachment

acs%2Echemmater%2E6b03368.pdf

High-Throughput Screening of Extrinsic Point Defect Properties in Si and Ge: Database and Applications

wim — Tue, 18 Apr 2017 09:46:44 +0000

M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier

ISBN/ISSN:

Poster

Conference / event / venue

International Workshop on Machine Learning for Materials Science

Espoo, Finland

Wednesday, 8 March, 2017 to Thursday, 9 March, 2017

Conference reference

International Workshop on Machine Learning for Materials Science

Tuning vacancy trapping by impurities in Si and Ge through high-throughput selection

msluydts — Wed, 08 Jun 2016 11:59:11 +0000

M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier

ISBN/ISSN:

Poster

Conference / event / venue

EMRS Spring Meeting 2016

Lille, France

Monday, 2 May, 2016 to Friday, 6 May, 2016

Abstract

emrsabstract2.txt

Conference reference

EMRS Spring Meeting 2016

High-throughput screening of extrinsic point defect properties in Si and Ge DFT

msluydts — Wed, 08 Jun 2016 11:51:39 +0000

M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck

ISBN/ISSN:

Talk

Conference / event / venue

Annual Scientific Meeting of the Belgian Physical Society 2015

Liège, Belgium

Wednesday, 13 May, 2015 to Monday, 13 June, 2016

Conference reference

Annual Scientific Meeting of the Belgian Physical Society 2015

Tuning Vacancy Trapping by Impurities in Si and Ge by High-Throughput Selection

msluydts — Mon, 29 Feb 2016 10:49:29 +0000

M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier

ISBN/ISSN:

Talk

Conference / event / venue

IWMCG-8

Spa, Belgium

Sunday, 15 November, 2015 to Wednesday, 18 November, 2015

Conference reference

8th International Workshop on Modeling in Crystal Growth

Copper diffusion in germanium from first principles : a first step towards high-throughput diffusivity studies in silicon and germanium

wim — Tue, 07 Apr 2015 07:38:06 +0000

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

wim — Fri, 20 Feb 2015 09:01:09 +0000

M. Sluydts, M. Pieters, J. Vanhellemont, V. Van Speybroeck, S. Cottenier

ISBN/ISSN:

Talk

Conference / event / venue

Euro-TMCS I

Granada, Spain

Wednesday, 28 January, 2015 to Friday, 30 January, 2015

Conference reference

Euro-TMCS

Ab initio high-throughput study of extrinsic point defects in Si and Ge

msluydts — Mon, 12 Jan 2015 10:32:57 +0000

M. Sluydts, J. Vanhellemont, V. Van Speybroeck, S. Cottenier

ISBN/ISSN:

Poster

Conference / event / venue

FEA Research Symposium 2014

Ghent, Belgium

Friday, 5 December, 2014

Ab initio high-throughput study of extrinsic point defect embedding enthalpies in Si and Ge

msluydts — Mon, 12 Jan 2015 10:12:34 +0000

M. Sluydts, J. Vanhellemont, V. Van Speybroeck, S. Cottenier

X-16

ISBN/ISSN:

Talk

Conference / event / venue

EMRS Spring Meeting 2014

Lille, France

Monday, 26 May, 2014 to Friday, 30 May, 2014

Abstract (private)

abstractEMRS2014.pdf

Conference reference

E-MRS 2014

Ab initio high-throughput study of extrinsic point defects in Si and Ge

stefaan — Thu, 08 Jan 2015 06:18:30 +0000

M. Sluydts, J. Vanhellemont, V. Van Speybroeck, S. Cottenier

ISBN/ISSN:

Poster

Conference / event / venue

17th International Conference on Hyperfine Interactions and 21th International Symposium on Nuclear Quadrupole Interactions (HFI/NQI 2014)

Canberra, Australia

Sunday, 21 September, 2014 to Friday, 26 September, 2014

Abstract (private)

2014-09_HFI-NQI_Canberra_abstract_poster_ab-initio-high-throughput-Si-Ge.pdf