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Title: Computational Study of Anisotropic Epitaxial Recrystallization in 4H-SiC

Abstract

Two nano-sized amorphous layers were employed within a crystalline cell to study anisotropic expitaxial recrystallization using molecular dynamics (MD) methods in 4H-SiC. Both amorphous layers were created with the normal of the amorphous-crystalline (a-c) interfaces along the [0001] direction, but one with a microscopic extension long the [0001] direction, i.e. the dimension along the [-12-10] direction is much larger than that along the [-12-10] direction (Ix model), and another with a microscopic extension long the [-1010] direction (Iy model). The amorphous layer within the Ix model can be completely recrystallized at 2000 K within achievable simulation time, and the recrystallization is driven by a step-regrowth mechanism. On the other hand, the nucleation and growth of secondary ordered phases are observed at high temperatures in the Iy model. The temperature for recrystallization of the amorphous layer into high quality 4H-SiC is estimated to be below 1500 K. As compared with other models, it is found that the regrowth rates and recrystallization mechanisms strongly depend on the orientation of 4H-SiC, whereas the activation energy spectra for recrystallization processes are independent on a specific polytypic structure, with activation energies ranging from 0.8 to 1.7 eV.

Authors:
; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
924659
Report Number(s):
PNNL-SA-58918
Journal ID: ISSN 0953-8984; JCOMEL; 17292; KC0201020; TRN: US200809%%321
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Physics. Condensed matter, 20(12):Art. No. 125203
Additional Journal Information:
Journal Volume: 20; Journal Issue: 12; Journal ID: ISSN 0953-8984
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; RECRYSTALLIZATION; COMPUTERIZED SIMULATION; SILICON CARBIDES; HYDRATES; ANISOTROPY; EPITAXY; MOLECULAR DYNAMICS METHOD; Epitaxial recrystallization; Computer Simulation; Silicon carbide; Environmental Molecular Sciences Laboratory

Citation Formats

Gao, Fei, Zhang, Yanwen, Posselt, Matthias, and Weber, William J. Computational Study of Anisotropic Epitaxial Recrystallization in 4H-SiC. United States: N. p., 2008. Web. doi:10.1088/0953-8984/20/12/125203.
Gao, Fei, Zhang, Yanwen, Posselt, Matthias, & Weber, William J. Computational Study of Anisotropic Epitaxial Recrystallization in 4H-SiC. United States. https://doi.org/10.1088/0953-8984/20/12/125203
Gao, Fei, Zhang, Yanwen, Posselt, Matthias, and Weber, William J. 2008. "Computational Study of Anisotropic Epitaxial Recrystallization in 4H-SiC". United States. https://doi.org/10.1088/0953-8984/20/12/125203.
@article{osti_924659,
title = {Computational Study of Anisotropic Epitaxial Recrystallization in 4H-SiC},
author = {Gao, Fei and Zhang, Yanwen and Posselt, Matthias and Weber, William J},
abstractNote = {Two nano-sized amorphous layers were employed within a crystalline cell to study anisotropic expitaxial recrystallization using molecular dynamics (MD) methods in 4H-SiC. Both amorphous layers were created with the normal of the amorphous-crystalline (a-c) interfaces along the [0001] direction, but one with a microscopic extension long the [0001] direction, i.e. the dimension along the [-12-10] direction is much larger than that along the [-12-10] direction (Ix model), and another with a microscopic extension long the [-1010] direction (Iy model). The amorphous layer within the Ix model can be completely recrystallized at 2000 K within achievable simulation time, and the recrystallization is driven by a step-regrowth mechanism. On the other hand, the nucleation and growth of secondary ordered phases are observed at high temperatures in the Iy model. The temperature for recrystallization of the amorphous layer into high quality 4H-SiC is estimated to be below 1500 K. As compared with other models, it is found that the regrowth rates and recrystallization mechanisms strongly depend on the orientation of 4H-SiC, whereas the activation energy spectra for recrystallization processes are independent on a specific polytypic structure, with activation energies ranging from 0.8 to 1.7 eV.},
doi = {10.1088/0953-8984/20/12/125203},
url = {https://www.osti.gov/biblio/924659}, journal = {Journal of Physics. Condensed matter, 20(12):Art. No. 125203},
issn = {0953-8984},
number = 12,
volume = 20,
place = {United States},
year = {Wed Mar 26 00:00:00 EDT 2008},
month = {Wed Mar 26 00:00:00 EDT 2008}
}