论文标题

GESN合金中的短期顺序

Short-range order in GeSn alloy

论文作者

Cao, Boxiao, Chen, Shunda, Jin, Xiaochen, Liu, Jifeng, Li, Tianshu

论文摘要

IV组合金长期以来一直被视为均匀的随机固体溶液,因为它们首先被认为是30年前的Si兼容,直接波段的半导体。这种感知是对合金特性的理解,解释和预测的基础。但是,随着创建可扩展和可调设备材料的竞赛进入一个远远超出合金的平衡溶解度的构图领域,就这些合金的真正随机问题而出现了一个基本问题。在这里,我们通过结合统计抽样和大规模的从头计算来表明,GESN合金是一种有前途的IV组中型技术合金,在其整个组成范围内显示出明确的,短距离的溶质原子的订单。进一步发现了这种短距离顺序,从而实质上影响了GESN的电子特性。我们证明,通过规范采样表明,通过与整个研究的组合范围内的实验表现出极好的一致性,可以通过规范采样适当地包括对合金带隙的先前预测的显着改善。因此,我们的发现不仅要求对IV组的当前结构模型进行重要修订,而且还建议在不同类型的合金中通常存在短距离顺序。

Group IV alloys have been long viewed as homogeneous random solid solutions since they were first perceived as Si-compatible, direct-band-gap semiconductors 30 years ago. Such a perception underlies the understanding, interpretation and prediction of alloys' properties. However, as the race to create scalable and tunable device materials enters a composition domain far beyond alloys' equilibrium solubility, a fundamental question emerges as to how random these alloys truly are. Here we show, by combining statistical sampling and large-scale ab initio calculations, that GeSn alloy, a promising group IV alloy for mid-infrared technology, exhibits a clear, short-range order for solute atoms within its entire composition range. Such short-range order is further found to substantially affect the electronic properties of GeSn. We demonstrate the proper inclusion of this short-range order through canonical sampling can lead to a significant improvement over previous predictions on alloy's band gaps, by showing an excellent agreement with experiments within the entire studied composition range. Our finding thus not only calls for an important revision of current structural model for group IV alloy, but also suggests short-range order may generically exist in different types of alloys.

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