Paper Title:
Ab Initio Studies of the Surface Reaction of Si2C and SiC2 with Si on the 4H-SiC (000-1) Surface
  Abstract

The origin of the polytypes of SiC has been investigated from the viewpoint of surface reactions by the density functional theory (DFT) within the Projector Augmented Wave-Generalized Gradient Approximation. Three radicals were considered here as the major species in the crystal growth process: Si, Si2C and SiC2. We supposed that these radicals contribute to the crystal growth directly through the adsorption on the 4H-SiC (000-1) C-face surface. The DFT calculations showed that the Si2C, which relatively has a similar structure with the SiC crystal, had no activation barrier to be adsorbed chemically to the 4H-SiC C-face surface. On the other hand, SiC2 with Si showed an activation barrier of 0.79eV to form the 4H-SiC crystal. In order to investigate the arrangements to decide polytypism in SiC, we compared the adsorption energies between the different sites, which correspond to the 4H-SiC crystal and a disordered arrangement. The activation energies had almost no difference. Our calculations indicated that these radicals do not contribute to the origin of the polytypes of SiC.

  Info
Periodical
Materials Science Forum (Volumes 527-529)
Edited by
Robert P. Devaty, David J. Larkin and Stephen E. Saddow
Pages
235-238
DOI
10.4028/www.scientific.net/MSF.527-529.235
Citation
H. Yamaguchi, Y. Sakiyama, E. Makino, S. Onda, Y. Matsumoto, "Ab Initio Studies of the Surface Reaction of Si2C and SiC2 with Si on the 4H-SiC (000-1) Surface", Materials Science Forum, Vols. 527-529, pp. 235-238, 2006
Online since
October 2006
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Nik Hisyamudin Muhd Nor, Yokoyama Seiji, Tatsuya Suzuki, Motozuka Satoshi, Shimomura Tetsuya, Sasano Junji, Izaki Masanobu
Abstract:A fundamental study on the reaction between CO2 and mechanically activated metal powders has been conducted. In this research, the behavior...
799
Authors: Hai Lan Huang, Guo Ming Wang, Rong Jun Qu, Xu Bo
Abstract:A novel chelating resin, crosslinking polystyrene-supported glucosamine (PS-GA), was prepared and its static adsorption properties for Ag(Ⅰ)...
478
Authors: Xi Li, Jian Zhu, Fu Jian Lv, Jin Guo Wang, Zong Li Xie, Manh Hoang, He Xing Li
Chapter 7: Pollution Control Project (Air, Water, Solid)
Abstract:Two kinds of SnS2 materials were prepared through the hydrothermal route, respectively using thioacetamide (TAA) and thiourea as...
1708
Authors: Wei Zhao, Qing Yuan Meng
Chapter 7: Physics and Chemistry Materials and Technology
Abstract:The adsorption of methane (CH4) molecule on the pristine and Al-doped (4, 8) graphene was investigated via the first-principles...
870
Authors: A. Chik, S. Saad, R.M. Zaki, F. Che Pa, C.K. Yeoh
Chapter 4: Materials Science and Processing, Materials Characterisation - Applied Materials
Abstract:The electronic structure of the perovskite manganites LaMnO3 and La2/3 Al1/3 MnO3 was presented....
762