Abstract We report the structural and electrical properties of an amorphous BC3 model based on ab initio molecular dynamics simulations. The amorphous network is achieved from the melt and has a layer-like structure consisting of mainly hexagonal (six membered) rings as in the crystal. However, the distribution of boron atoms in the noncrystalline configuration appears to differ significantly from that of boron atoms in the crystal. The network is a solid solution and has randomly distributed nanosized graphene-like domains at each layer. Boron atoms have a tendency to form more overcoordinated defects involving with boron-boron homopolar bond(s). The mean coordination of boron and carbon atoms is 3.2 and 3.0, respectively. Interestingly the amorphous configuration is found to have a slightly higher density and bulk modulus than the crystal, which are attributed to the existence of overcoordinated units in the amorphous state. Based on the localization of the band tail states, noncrystalline BC3 is speculated to be a semiconducting material.

中文翻译：

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无定形 BC3 的从头算模拟

摘要 我们报告了基于 ab initio 分子动力学模拟的非晶 BC3 模型的结构和电学特性。无定形网络是由熔体形成的，具有层状结构，主要由六方（六元）环组成，如晶体中一样。然而，非晶构型中硼原子的分布似乎与晶体中硼原子的分布显着不同。该网络是一个固溶体，每层都有随机分布的纳米级石墨烯状域。硼原子倾向于形成更多的超配位缺陷，包括硼-硼单极键。硼和碳原子的平均配位分别为 3.2 和 3.0。有趣的是，发现无定形结构的密度和体积模量比晶体略高，这归因于无定形状态下超配位单元的存在。根据带尾态的定位，推测非晶 BC3 是一种半导体材料。