scholarly journals First-Principles Calculation on Interaction of Dopant-Point Defect Complex and Metal Atom in Si Crystal

2013 ◽  
Vol 79 (799) ◽  
pp. 327-335
Author(s):  
Takeshi IWASAKI ◽  
Koji SUEOKA
Keyword(s):  
Point Defect ◽  
Metal Atom ◽  
First Principles ◽  
First Principles Calculation ◽  
Defect Complex

First Principles Calculation for Point Defect Behavior, Oxygen Precipitation and Cu Gettering in Czochralski Silicon

2005 ◽  
Vol 108-109 ◽  
pp. 365-372 ◽  
Author(s):  
Koji Sueoka ◽  
S. Shiba ◽  
S. Fukutani
Keyword(s):  
Crystal Growth ◽  
Point Defect ◽  
First Principles ◽  
First Principles Calculation ◽  
Interstitial Oxygen ◽  
Defect Engineering ◽  
Czochralski Silicon ◽  
Oxygen Precipitation ◽  
Initial Stage ◽  
P Type

Theoretical consideration for technologically important phenomena in defect engineering of Czochralski silicon was performed with first principles calculation. (i) Point defect behaviour during crystal growth, (ii) enhanced oxygen precipitation in p/p+ epitaxial wafers, and (iii) Cu gettering by impurities are main topics in this work. Following results are obtained. (i) Interstitial Si I is dominant in p type Si while vacancy V is dominant in n type Si during crystal growth when dopant concentration is higher than about 1x1019atoms/cm3. (ii) In initial stage of oxygen precipitation including a few interstitial oxygen (O) atoms, BOn complex is more stable than On complex. The diffusion barrier of O atom in p+ Si is reduced to about 2.2eV compared with the barrier of about 2.5eV in intrinsic Si. (iii) In substitutional B, Sb, As, P and C atoms, only B atom can be an effective gettering center for Cu.

scholarly journals First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen inα-zirconium

2016 ◽  
Vol 94 (24) ◽  
Author(s):  
R. Nazarov ◽  
J. S. Majevadia ◽  
M. Patel ◽  
M. R. Wenman ◽  
D. S. Balint ◽  
...  
Keyword(s):  
Point Defect ◽  
First Principles ◽  
First Principles Calculation ◽  
Elastic Dipole

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra
Sign in / Sign up

Export Citation Format

Share Document