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首页> 外文期刊>Physica status solidi, B. Basic research >Ab initio density functional theory calculation of stacking fault energy and stress in 3C-SiC
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Ab initio density functional theory calculation of stacking fault energy and stress in 3C-SiC

机译：3C-SiC中堆垛层错能和应力的从头算密度泛函理论计算

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摘要

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.
机译：立方晶型碳化硅（3C-SiC）中的堆叠故障（SFs）可能导致器件中的泄漏电流或引起晶圆翘曲。为了减少3C-SiC中的SF，为进行实验性努力，还需要理论方法来揭示SF的机械方面。在这项研究中，我们采用从头算密度泛函理论计算来研究立方SiC中SF的基本力学性能，包括应力和掺杂原子（碳被N或Si取代）的影响。 SF形成引起的应力和应变被定量评估。 SF能量的计算表明外部SF是稳定的。发现包含双层和三层SiC层的外部SF比单层外部SF稍微稳定一些，这支持了实验观察。忽略掺杂引起的局部应变的影响，SF附近的氮掺杂明显增加了SF的形成能，而SFs在富硅模型中似乎很容易形成。发现拉伸应力或压缩应力对SF能量的影响很小，这表明由Si取代C原子引起的应力条件（大压缩）不会实质上改变SF的可成形性。

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