元素族VI固体中螺旋-层转变的微观机理
Microscopic Mechanism of the Helix-to-Layer Transformation in Elemental Group VI Solids
摘要：
我们研究的散装硒和碲，交织的螺旋，结构上非常不同，原子薄的二维（2D）层的这些元素组成的转换。我们的从头计算表明，以前未知的和异常稳定的δ-和η-2D同素异形体可能形成一个有趣的多步骤过程，涉及许多原子在位错缺陷的协调运动。我们确定了这样一个复杂的反应路径，涉及拉链一样的运动，这样的位错，引发结构变化。沿着最佳路径具有<0.3eV的低激活势垒，转换过程可以在中等温度下发生。我们发现所有的一维（1D）和2D硫族结构是半导体。
英文摘要：
We study the conversion of bulk Se and Te, consisting of intertwined a helices, to structurally very dissimilar, atomically thin two-dimensional (2D) layers of these elements. Our ab initio calculations reveal that previously unknown and unusually stable δ- and η-2D allotropes may form in an intriguing multi-step process that involves a concerted motion of many atoms at dislocation defects. We identify such a complex reaction path involving zipper-like motion of such dislocations that initiate structural changes. With low activation barriers <0.3 eV along the optimum path, the conversion process may occur at moderate temperatures. We find all one-dimensional (1D) and 2D chalcogen structures to be semiconducting.
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