Multi-level simulation study of crystal growth and defect formation processes in SiC

Hiromitsu Takaba; Ai Sagawa; Miki Sato; Seika Ouchi; Yuko Yoshida; Yukie Hayashi; Emi Sato; Kenji Inaba; Riadh Sahnoun; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Momoji Kubo; Carlos A. Del Carpio; Yasuo Kitou; Emi Makino; Norikazu Hosokawa; Jun Hasegawa; Shoichi Onda; Akira Miyamoto

doi:10.4028/3-908453-11-9.131

Multi-level simulation study of crystal growth and defect formation processes in SiC

Hiromitsu Takaba, Ai Sagawa, Miki Sato, Seika Ouchi, Yuko Yoshida, Yukie Hayashi, Emi Sato, Kenji Inaba, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Momoji Kubo, Carlos A. Del Carpio, Yasuo Kitou, Emi Makino, Norikazu Hosokawa, Jun Hasegawa, Shoichi OndaAkira Miyamoto

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

The mechanism of layer growth as well as defect formation in the SiC crystal is fundamentally important to derive its appropriate performance. The purpose of the present study is to investigate competitive adsorption properties of growth species on the various 4H-SiC polytype surfaces. Adsorption structure and binding energy of growth species in the experimentally condition on various SiC surfaces were investigated by density functional theory. For the SiC(000-1) and SiC(000-1) surfaces, the adsorption energy by DFT follows the orders C> H > Si > SiC₂ > Si₂C > C₂H ₂. Furthermore, based on the DFT results, amount of adsorption of each species in the experimental pressure condition were evaluated by grand canonical Monte Carlo method. H and Si are main adsorbed species on SiC(000-1) and SiC(000-1) surfaces, respectively. The ratio of amount of adsorption of Si to H was depending on the surface structure that might explain different growth rate of the surfaces.

Original language	English
Title of host publication	Silicon Carbide and Related Materials 2007
Editors	Akira Suzuki, Hajime Okumura, Kenji Fukuda, Shin-ichi Nishizawa, Tsunenobu Kimoto, Takashi Fuyuki
Publisher	Trans Tech Publications Ltd
Pages	131-134
Number of pages	4
ISBN (Print)	9780878493579
DOIs	https://doi.org/10.4028/3-908453-11-9.131
Publication status	Published - 2009
Event	12th International Conference on Silicon Carbide and Related Materials, ICSCRM 2007 - Otsu, Japan Duration: 2007 Oct 14 → 2007 Oct 19

Publication series

Name	Materials Science Forum
Volume	600-603
ISSN (Print)	0255-5476
ISSN (Electronic)	1662-9752

Other

Other	12th International Conference on Silicon Carbide and Related Materials, ICSCRM 2007
Country/Territory	Japan
City	Otsu
Period	07/10/14 → 07/10/19

Keywords

Adsorption
Crystal defect
Density functional theory
First principal calculation
Growth mechanism
HTCVD
Monte Carlo simulation
Surface

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

Access to Document

10.4028/3-908453-11-9.131

Cite this

Takaba, H., Sagawa, A., Sato, M., Ouchi, S., Yoshida, Y., Hayashi, Y., Sato, E., Inaba, K., Sahnoun, R., Koyama, M., Tsuboi, H., Hatakeyama, N., Endou, A., Kubo, M., Del Carpio, C. A., Kitou, Y., Makino, E., Hosokawa, N., Hasegawa, J., ... Miyamoto, A. (2009). Multi-level simulation study of crystal growth and defect formation processes in SiC. In A. Suzuki, H. Okumura, K. Fukuda, S. Nishizawa, T. Kimoto, & T. Fuyuki (Eds.), Silicon Carbide and Related Materials 2007 (pp. 131-134). (Materials Science Forum; Vol. 600-603). Trans Tech Publications Ltd. https://doi.org/10.4028/3-908453-11-9.131

Multi-level simulation study of crystal growth and defect formation processes in SiC. / Takaba, Hiromitsu; Sagawa, Ai; Sato, Miki et al.
Silicon Carbide and Related Materials 2007. ed. / Akira Suzuki; Hajime Okumura; Kenji Fukuda; Shin-ichi Nishizawa; Tsunenobu Kimoto; Takashi Fuyuki. Trans Tech Publications Ltd, 2009. p. 131-134 (Materials Science Forum; Vol. 600-603).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Takaba, H, Sagawa, A, Sato, M, Ouchi, S, Yoshida, Y, Hayashi, Y, Sato, E, Inaba, K, Sahnoun, R, Koyama, M, Tsuboi, H, Hatakeyama, N, Endou, A, Kubo, M, Del Carpio, CA, Kitou, Y, Makino, E, Hosokawa, N, Hasegawa, J, Onda, S & Miyamoto, A 2009, Multi-level simulation study of crystal growth and defect formation processes in SiC. in A Suzuki, H Okumura, K Fukuda, S Nishizawa, T Kimoto & T Fuyuki (eds), Silicon Carbide and Related Materials 2007. Materials Science Forum, vol. 600-603, Trans Tech Publications Ltd, pp. 131-134, 12th International Conference on Silicon Carbide and Related Materials, ICSCRM 2007, Otsu, Japan, 07/10/14. https://doi.org/10.4028/3-908453-11-9.131

Takaba H, Sagawa A, Sato M, Ouchi S, Yoshida Y, Hayashi Y et al. Multi-level simulation study of crystal growth and defect formation processes in SiC. In Suzuki A, Okumura H, Fukuda K, Nishizawa S, Kimoto T, Fuyuki T, editors, Silicon Carbide and Related Materials 2007. Trans Tech Publications Ltd. 2009. p. 131-134. (Materials Science Forum). doi: 10.4028/3-908453-11-9.131

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abstract = "The mechanism of layer growth as well as defect formation in the SiC crystal is fundamentally important to derive its appropriate performance. The purpose of the present study is to investigate competitive adsorption properties of growth species on the various 4H-SiC polytype surfaces. Adsorption structure and binding energy of growth species in the experimentally condition on various SiC surfaces were investigated by density functional theory. For the SiC(000-1) and SiC(000-1) surfaces, the adsorption energy by DFT follows the orders C> H > Si > SiC2 > Si2C > C2H 2. Furthermore, based on the DFT results, amount of adsorption of each species in the experimental pressure condition were evaluated by grand canonical Monte Carlo method. H and Si are main adsorbed species on SiC(000-1) and SiC(000-1) surfaces, respectively. The ratio of amount of adsorption of Si to H was depending on the surface structure that might explain different growth rate of the surfaces.",

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AU - Takaba, Hiromitsu

AU - Sagawa, Ai

AU - Sato, Miki

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AU - Yoshida, Yuko

AU - Hayashi, Yukie

AU - Sato, Emi

AU - Inaba, Kenji

AU - Sahnoun, Riadh

AU - Koyama, Michihisa

AU - Tsuboi, Hideyuki

AU - Hatakeyama, Nozomu

AU - Endou, Akira

AU - Kubo, Momoji

AU - Del Carpio, Carlos A.

AU - Kitou, Yasuo

AU - Makino, Emi

AU - Hosokawa, Norikazu

AU - Hasegawa, Jun

AU - Onda, Shoichi

AU - Miyamoto, Akira

PY - 2009

Y1 - 2009

N2 - The mechanism of layer growth as well as defect formation in the SiC crystal is fundamentally important to derive its appropriate performance. The purpose of the present study is to investigate competitive adsorption properties of growth species on the various 4H-SiC polytype surfaces. Adsorption structure and binding energy of growth species in the experimentally condition on various SiC surfaces were investigated by density functional theory. For the SiC(000-1) and SiC(000-1) surfaces, the adsorption energy by DFT follows the orders C> H > Si > SiC2 > Si2C > C2H 2. Furthermore, based on the DFT results, amount of adsorption of each species in the experimental pressure condition were evaluated by grand canonical Monte Carlo method. H and Si are main adsorbed species on SiC(000-1) and SiC(000-1) surfaces, respectively. The ratio of amount of adsorption of Si to H was depending on the surface structure that might explain different growth rate of the surfaces.

AB - The mechanism of layer growth as well as defect formation in the SiC crystal is fundamentally important to derive its appropriate performance. The purpose of the present study is to investigate competitive adsorption properties of growth species on the various 4H-SiC polytype surfaces. Adsorption structure and binding energy of growth species in the experimentally condition on various SiC surfaces were investigated by density functional theory. For the SiC(000-1) and SiC(000-1) surfaces, the adsorption energy by DFT follows the orders C> H > Si > SiC2 > Si2C > C2H 2. Furthermore, based on the DFT results, amount of adsorption of each species in the experimental pressure condition were evaluated by grand canonical Monte Carlo method. H and Si are main adsorbed species on SiC(000-1) and SiC(000-1) surfaces, respectively. The ratio of amount of adsorption of Si to H was depending on the surface structure that might explain different growth rate of the surfaces.

KW - Adsorption

KW - Crystal defect

KW - Density functional theory

KW - First principal calculation

KW - Growth mechanism

KW - HTCVD

KW - Monte Carlo simulation

KW - Surface

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BT - Silicon Carbide and Related Materials 2007

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A2 - Okumura, Hajime

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PB - Trans Tech Publications Ltd

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Y2 - 14 October 2007 through 19 October 2007

ER -

Multi-level simulation study of crystal growth and defect formation processes in SiC

Abstract

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Keywords

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