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 proceedingConference 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 languageEnglish
Title of host publicationSilicon Carbide and Related Materials 2007
EditorsAkira Suzuki, Hajime Okumura, Kenji Fukuda, Shin-ichi Nishizawa, Tsunenobu Kimoto, Takashi Fuyuki
PublisherTrans Tech Publications Ltd
Pages131-134
Number of pages4
ISBN (Print)9780878493579
DOIs
Publication statusPublished - 2009
Event12th International Conference on Silicon Carbide and Related Materials, ICSCRM 2007 - Otsu, Japan
Duration: 2007 Oct 142007 Oct 19

Publication series

NameMaterials Science Forum
Volume600-603
ISSN (Print)0255-5476
ISSN (Electronic)1662-9752

Other

Other12th International Conference on Silicon Carbide and Related Materials, ICSCRM 2007
CountryJapan
CityOtsu
Period07/10/1407/10/19

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

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