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Paper Abstract and Keywords
Presentation 2009-06-19 10:20
First-Principles Calculations for Interfacial Reaction during Si Oxidation
Toru Akiyama (Mie Univ.), Hiroyuki Kageshima (NTT Corp.), Masashi Uematsu (Keio Univ.), Tomonori Ito (Mie Univ.) SDM2009-28
Abstract (in Japanese) (See Japanese page) 
(in English) The interfacial reaction processes during Si oxidation are investigated based on first-principles total-energy electronic structure calculations. For the reaction of O$_2$ molecules at Si/Si-oxide interface, which simulates the oxidation under dry condition, the molecular-form O$_2$ is stably located in the oxide region and easily reacts with Si substrate, resulting in the formation of new oxides. In contrast, for the reaction of H$_2$O molecules, which simulates the oxidation under wet condition, its stable form is different from that of O$_2$ molecules: The H$_2$O dissociates and forms silanol (SiOH) groups and its reaction with Si substrate occurs by way of the formation of molecular-form H$_2$O. Considering the structural characteristics of amorphous SiO$_2$, in which there are stable sites for oxidant, the calculated activation energy for the reaction is estimated to be 2.2-2.6 eV, reasonably consistent with experimental data based on the Deal-Grove model. The results imply that structural properties of amorphous SiO$_2$ as well as the form of oxidants and its reaction are of importance for microscopic understanding of the reaction processes.
Keyword (in Japanese) (See Japanese page) 
(in English) Silicon / Oxidation / Interfacial reaction process / First-principles calculation / / / /  
Reference Info. IEICE Tech. Rep., vol. 109, no. 87, SDM2009-28, pp. 9-13, June 2009.
Paper # SDM2009-28 
Date of Issue 2009-06-12 (SDM) 
ISSN Print edition: ISSN 0913-5685    Online edition: ISSN 2432-6380
Copyright
and
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 2009-06-19 - 2009-06-19 
Place (in Japanese) (See Japanese page) 
Place (in English) An401・402 Inst. Indus. Sci., The Univ. of Tokyo 
Topics (in Japanese) (See Japanese page) 
Topics (in English) Science and Technology for Dielectric Thin Films for MIS Devices 
Paper Information
Registration To SDM 
Conference Code 2009-06-SDM 
Language Japanese 
Title (in Japanese) (See Japanese page) 
Sub Title (in Japanese) (See Japanese page) 
Title (in English) First-Principles Calculations for Interfacial Reaction during Si Oxidation 
Sub Title (in English)  
Keyword(1) Silicon  
Keyword(2) Oxidation  
Keyword(3) Interfacial reaction process  
Keyword(4) First-principles calculation  
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1st Author's Name Toru Akiyama  
1st Author's Affiliation Mie University (Mie Univ.)
2nd Author's Name Hiroyuki Kageshima  
2nd Author's Affiliation NTT Basic Research Laboratories, NTT Corporation (NTT Corp.)
3rd Author's Name Masashi Uematsu  
3rd Author's Affiliation Keio University (Keio Univ.)
4th Author's Name Tomonori Ito  
4th Author's Affiliation Mie University (Mie Univ.)
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Speaker Author-1 
Date Time 2009-06-19 10:20:00 
Presentation Time 20 minutes 
Registration for SDM 
Paper # SDM2009-28 
Volume (vol) vol.109 
Number (no) no.87 
Page pp.9-13 
#Pages 5 
Date of Issue 2009-06-12 (SDM) 

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