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

(2017) CHEMISTRY OF MATERIALS. 29(3). p.975-984
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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.
Keywords
INITIO MOLECULAR-DYNAMICS, DENSITY-FUNCTIONAL THEORY, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, CRYSTAL-GROWTH, SILICON, GERMANIUM, TRANSISTOR, VACANCIES, HISTORY

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Chicago
Sluydts, Michael, Michael Pieters, Jan Vanhellemont, Veronique Van Speybroeck, and Stefaan Cottenier. 2017. “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. (2017). 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. 2017;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 (2017): 975–984. Print.
@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         = {2017},
}

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