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.
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机译：我们使用SP〜3S〜* TB-MD方案调查了A-SiC的原子和电子结构。计算特性与AB Initio MD结果相当愉快，这证明了我们方法的效率和准确性。已发现产生的样品化学无序。退火过程导致非晶结构的改善，并降低间隙状态的定位程度。碳和硅悬空 - 债券状态比其他缺陷的状态更为局部。过度协调的原子引起局部和弥漫性差距状态。强烈扭曲的四折协调硅原子会导致中间藏中的强烈局部状态形成，而类似的碳原子在该地区没有发挥着明显的贡献。
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