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Paper Abstract and Keywords
Presentation 2016-11-11 14:30
[Invited Talk] Application of DFT Calculation for the Development of High Quality Si and Ge Substrates -- From Ultra Large Diameter Crystal Pulling to Metal Gettering --
Koji Sueoka (Okayama Pref. Univ.) SDM2016-87
Abstract (in Japanese) (See Japanese page) 
(in English) During the last decade, considerable progress has been made in understanding the properties and behavior of the vacancy V and self-interstitial I in silicon (Si) crystals. This is to a large extent due to the maturing of density functional theory (DFT) calculation techniques and the increase of computing powers. In this paper, an overview is given on the useful application of DFT calculations for the control and engineering of intrinsic point defects in Si single crystal growth from a melt, (1) the impact of thermal stress on the development of pulling processes for 450 mm diameter defect-free Si crystals, and (2) the mechanisms behind the experimentally observed impacts of dopants and interstitial oxygen atoms on intrinsic point defect behaviors. Ultra-heavy Ga doping is proposed to develop defect-free Ge crystals. New approach “Hakoniwa method” based on statistical thermodynamics and DFT calculations is proposed to understand the gettering mechanism in an atomic scale.
Keyword (in Japanese) (See Japanese page) 
(in English) First principles calculation / Si / Ge / Intrinsic point defect / Thermal stress / Dopant / Gettering /  
Reference Info. IEICE Tech. Rep., vol. 116, no. 296, SDM2016-87, pp. 49-54, Nov. 2016.
Paper # SDM2016-87 
Date of Issue 2016-11-03 (SDM) 
ISSN Print edition: ISSN 0913-5685    Online edition: ISSN 2432-6380
Copyright
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reproduction		 All rights are reserved and no part of this publication may be reproduced or transmitted in any form or by any means, electronic or mechanical, including photocopy, recording, or any information storage and retrieval system, without permission in writing from the publisher. Notwithstanding, instructors are permitted to photocopy isolated articles for noncommercial classroom use without fee. (License No.: 10GA0019/12GB0052/13GB0056/17GB0034/18GB0034)
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Conference Information
Committee SDM  
Conference Date 2016-11-10 - 2016-11-11 
Place (in Japanese) (See Japanese page) 
Place (in English) Kikai-Shinko-Kaikan Bldg. 
Topics (in Japanese) (See Japanese page) 
Topics (in English) Process, Device, Circuit Simulation, etc. 
Paper Information
Registration To SDM 
Conference Code 2016-11-SDM 
Language Japanese 
Title (in Japanese) (See Japanese page) 
Sub Title (in Japanese) (See Japanese page) 
Title (in English) Application of DFT Calculation for the Development of High Quality Si and Ge Substrates 
Sub Title (in English) From Ultra Large Diameter Crystal Pulling to Metal Gettering 
Keyword(1) First principles calculation  
Keyword(2) Si  
Keyword(3) Ge  
Keyword(4) Intrinsic point defect  
Keyword(5) Thermal stress  
Keyword(6) Dopant  
Keyword(7) Gettering  
Keyword(8)  
1st Author's Name Koji Sueoka  
1st Author's Affiliation Okayama Prefectural University (Okayama Pref. Univ.)
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Speaker Author-1 
Date Time 2016-11-11 14:30:00 
Presentation Time 60 minutes 
Registration for SDM 
Paper # SDM2016-87 
Volume (vol) vol.116 
Number (no) no.296 
Page pp.49-54 
#Pages 6 
Date of Issue 2016-11-03 (SDM) 

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