High-quality continuous random networks

Article

关键词: PURE AMORPHOUS-SILICON;    MOLECULAR-DYNAMICS SIMULATIONS;    RELAXATION;    GENERATION;    COMPUTER;    MODEL;    SI;    GERMANIUM;    SYSTEMS;    DENSITY;   

DOI  :  10.1103/PhysRevB.62.4985

来源: SCIE

【 摘 要 】

The continuous random network (CRN) model is an idealized model for perfectly coordinated amorphous semiconductors. The quality of a CRN can be assessed in terms of topological and configurational properties, including coordination, bond-angle distributions, and deformation energy. Using a variation on the sillium approach proposed 14 years ago by Wooten, Winer, and Weaire, we present 1000-atom and 4096-atom configurations with a degree of strain significantly less than the best CRN available at the moment and comparable to experimental results. The low strain is also reflected in the electronic properties. The electronic density of state obtained from ab initio calculation shows a perfect band gap, without any defect, in agreement with experimental data.

【 授权许可】

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