Atomic reconstruction and electron states at interfaces between 3C-SiC(111) and Si(110)

Eric K. K. Abavare; Jun-Ichi Iwata; Atsushi Oshiyama

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Atomic reconstruction and electron states at interfaces between 3C-SiC(111) and Si(110)

机译：3C-SiC（111）和Si（110）之间界面的原子重构和电子态

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We report first-principles calculations that reveal atomic and electronic structures of interfaces consisting of Si(110) face and 3C-SiC (111) face in which the lattices match apparently but the atomic densities in both sides are different. We find two distinct interface structures in the total-energy difference of 4-5 meV per Å~2 for both the Si-Si interface and the Si-C interface: The interface of sparse Si(110) and dense SiC(111) exhibits bistability. We find that the stable and metastable structures are associated with vacant channels along a particular direction which are stabilized by the existence of over-coordinated atoms (floating bonds). We reveal that the coexistence of the floating bonds and the dangling bonds (under-coordinated atoms) and then the electron transfer from the dangling- to the floating bonds are the microscopic mechanism of the stabilization of the interface. We also find that atomic scale undulation mainly confined in the Si region also exists to stabilize the interface. The calculated interface energies show that the Si-Si interface is energetically favorable compared with the Si-C interface. Calculated energy bands exhibit semiconducting characteristics for all the stable and metastable interfaces.

机译：我们报告的第一性原理计算揭示了由Si（110）面和3C-SiC（111）面组成的界面的原子和电子结构，其中晶格明显匹配，但两侧的原子密度不同。对于Si-Si界面和Si-C界面，我们发现总能量差为4-5 meV /Å〜2的两种截然不同的界面结构：稀疏Si（110）和致密SiC（111）的界面表现出双稳性。我们发现，稳定且亚稳态的结构与沿特定方向的空通道相关，这些空通道通过存在过度配位的原子（浮动键）而得以稳定。我们发现，浮动键和悬空键（配位不足的原子）共存，然后电子从悬空键到悬空键的转移是界面稳定的微观机制。我们还发现主要存在于Si区的原子尺度起伏也存在以稳定界面。计算出的界面能表明，与Si-C界面相比，Si-Si界面在能量上是有利的。计算出的能带对所有稳定和亚稳态的界面都表现出半导体特性。

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来源
《Physical review》 |2013年第23期|235321.1-235321.7|共7页
作者
Eric K. K. Abavare; Jun-Ichi Iwata; Atsushi Oshiyama;
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作者单位

Department of Applied Physics, The University of Tokyo, Hongo, Tokyo 113-8656, Japan;

Department of Applied Physics, The University of Tokyo, Hongo, Tokyo 113-8656, Japan;

Department of Applied Physics, The University of Tokyo, Hongo, Tokyo 113-8656, Japan;

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interface structure and roughness; electron states at surfaces and interfaces; density functional theory, local density approximation, gradient and other corrections;

机译：界面结构和粗糙度;表面和界面的电子态;密度泛函理论;局部密度近似;梯度和其他校正;

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机译：通过低能电子衍射检索3C-SiC（111），4H-SiC（0001）和6H-SiC（0001）表面的（3X3）表面重建的晶体学
3. Atomic and Electronic Structure of 3C-SiC(111)-(2 root 3 x 2 root 3)-R30 degrees Surface [J] . Bekenev V. L., Zubkova S. M. Physics of the solid state . 2018,第10期

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6. Anomalous Properties of the Dislocation-Free Interface between Si(111) Substrate and 3C-SiC(111) Epitaxial Layer [O] . Sergey A. Kukushkin, Andrey V. Osipov 2021

机译：Si（111）衬底和3C-SiC（111）外延层之间的错位界面的异常性质
7. First-principle study of atomic and electronic structures of 3C-SiC(111)/Si(110) interfaces [O] . Abavare Eric K. K. 2011

机译：3C-SiC（111）/ Si（110）界面原子和电子结构的第一性原理研究

Atomic reconstruction and electron states at interfaces between 3C-SiC(111) and Si(110)

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