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

被引：11

作者：

Sluydts, Michael ^{[1
,2
]}

Pieters, Michael ^{[1
,4
]}

Vanhellemon, Jan ^{[3
]}

Van Speybroeck, Veronique ^{[1
]}

Cottenier, Stefaan ^{[1
,2
]}

机构：

[1] Univ Ghent, Ctr Mol Modeling, B-9052 Zwijnaarde, Belgium

[2] Univ Ghent, Dept Elect Energy Met Mech Construct & Syst, B-9052 Zwijnaarde, Belgium

[3] Univ Ghent, Dept Solid State Sci, B-9000 Ghent, Belgium

[4] Vrije Univ Brussel, Dept Informat & Commun Technol, B-1050 Brussels, Belgium

来源：

CHEMISTRY OF MATERIALS | 2017年 / 29卷 / 03期

关键词：

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; VACANCIES; SILICON; HISTORY;

D O I：

10.1021/acs.chemmater.6b03368

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：975 / 984

页数：10

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