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Ab initio density functional theory calculation of stacking fault energy and stress in 3C-SiC

✍ Scribed by Yoshitaka Umeno; Kuniaki Yagi; Hiroyuki Nagasawa

Publisher: John Wiley and Sons
Year: 2012
Tongue: English
Weight: 444 KB
Volume: 249
Category: Article
ISSN: 0370-1972
DOI: 10.1002/pssb.201147487

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✦ Synopsis

Abstract

Stacking faults (SFs) in the cubic polytype of silicon carbide (3C‐SiC) can bring about the leakage current in devices or cause warping of wafers. Along with experimental efforts with the aim to reduce SFs in 3C‐SiC, theoretical approach is needed to reveal the mechanical aspects of SFs. In this study, we employ ab initio density functional theory calculations to investigate the fundamental mechanical properties of SFs in cubic SiC, including the effect of stress and doping atoms (substitution of C by N or Si). Stress and strain induced by SF formation is quantitatively evaluated. Calculation of SF energies indicates that extrinsic SFs are stable. The extrinsic SFs containing double and triple SiC layers are found to be slightly more stable than the single‐layer extrinsic SF, which supports experimental observations. Neglecting the effect of local strain induced by doping, nitrogen doping around an SF obviously increase the SF formation energy, while SFs seem to be easily formed in Si‐rich models. Effect of tensile or compressive stress on SF energies is found to be very small, suggesting stress condition (large compression) induced by substitution of C atoms by Si should not substantially change the formability of SFs.

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