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Paper Abstract and Keywords
Presentation 2020-11-19 13:10
[Invited Talk] Toward unification of large-scale first-principles calculations and device/process simulators
Atsushi Oshiyama (Nagoya Univ.) SDM2020-24
Abstract (in Japanese) (See Japanese page) 
(in English) I report our first-principles calculations which clarify elementary processes in the epitaxial growth of GaN. We find that Ga-Ga bonds are ubiquitous on Ga-rich GaN surfaces during the epitaxial growth and these relatively weak bonds become the reaction spots. We also find that NH unit formed after the NH3 decomposition on the surface intervenes into the weak Ga-Ga bond, diffuses to the step edges, and constitutes the essential processes for the step-flow growth along with the additional Ga atom. We also perform Car-Parrinello molecular dynamics simulation under the growth condition and find that the top-layer Ga atoms under the epitaxial growth exhibit 2-dimensilan liquid-like characteristics, thus providing a new picture of the epitaxial growth. We discuss a possibility to combine those first-principles calculations with the device and process simulators.
Keyword (in Japanese) (See Japanese page) 
(in English) Density Functional Theory / Car-Parrinello Molecular Dynamics / GaN / Epitaxial Growth / / / /  
Reference Info. IEICE Tech. Rep., vol. 120, no. 239, SDM2020-24, pp. 11-14, Nov. 2020.
Paper # SDM2020-24 
Date of Issue 2020-11-12 (SDM) 
ISSN 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 2020-11-19 - 2020-11-20 
Place (in Japanese) (See Japanese page) 
Place (in English) Online 
Topics (in Japanese) (See Japanese page) 
Topics (in English) Process, Device, Circuit simulation, etc. 
Paper Information
Registration To SDM 
Conference Code 2020-11-SDM 
Language Japanese 
Title (in Japanese) (See Japanese page) 
Sub Title (in Japanese) (See Japanese page) 
Title (in English) Toward unification of large-scale first-principles calculations and device/process simulators 
Sub Title (in English)  
Keyword(1) Density Functional Theory  
Keyword(2) Car-Parrinello Molecular Dynamics  
Keyword(3) GaN  
Keyword(4) Epitaxial Growth  
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1st Author's Name Atsushi Oshiyama  
1st Author's Affiliation Nagoya University (Nagoya Univ.)
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Speaker Author-1 
Date Time 2020-11-19 13:10:00 
Presentation Time 60 minutes 
Registration for SDM 
Paper # SDM2020-24 
Volume (vol) vol.120 
Number (no) no.239 
Page pp.11-14 
#Pages 4 
Date of Issue 2020-11-12 (SDM) 

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