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首页> 外文会议>NATO Advanced Research Workshop on Nanostructured Materials and Coatings for Biomedical and Sensor Applications Aug 4-8, 2002 Kyiv, Ukraine >A TIGHT-BINDING MOLECULAR-DYNAMICS APPROACH TO STRUCTURAL AND ELECTRONIC PROPERTIES OF a-SiC
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A TIGHT-BINDING MOLECULAR-DYNAMICS APPROACH TO STRUCTURAL AND ELECTRONIC PROPERTIES OF a-SiC

机译：a-SiC的结构和电子性质的紧束缚分子动力学方法

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摘要

We have investigated the atomic and electronic structure of a-SiC using the sp~3s~* TB-MD scheme. The computed characteristics are in rather good agreement with ab initio MD results, which proves the efficiency and the accuracy of our approach. The generated samples have been found chemically disordered. The annealing process leads to an improvement of the amorphous structure, and to a reduction of the extent of localization of the gap states. Carbon and silicon dangling-bond states are more localized than the states of other defects. Over-coordinated atoms give rise to both localized and diffuse gap states. Strongly distorted four-fold coordinated silicon atoms cause the formation of strongly localized states in the midgap, while analogous carbon atoms do not make an appreciable contribution in the region.
机译：我们使用sp〜3s〜* TB-MD方案研究了a-SiC的原子和电子结构。计算出的特征与从头开始的MD结果非常吻合，这证明了我们方法的效率和准确性。已发现生成的样品在化学上无序。退火过程导致非晶结构的改善，并且导致间隙状态的局部化程度的减小。碳和硅的悬挂键态比其他缺陷的态更局限。过度配位的原子会同时引起局部和扩散间隙状态。强烈扭曲的四倍配位硅原子导致在中间能隙中形成强烈的局部态，而类似的碳原子在该区域没有明显贡献。

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