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Xiang et al. Reply

机译:X Ian get AL. reply

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摘要

In the preceding Comment, Amsler et al. raised an issue regarding the synthesizability of the novel cubic silicon phase (i.e., Si_(20)-T) predicted in our Letter. This Reply aims to respond to the Comment. First, we want to point out that in our Letter we first described a new approach for inverse material design. Unlike previous studies, which focus mostly on the stability of the material, our approach searched simultaneously a more broad material properties space with a focus on band structure. To illustrate the high efficiency of the new approach, we apply the new approach to predict a novel Si phase with optimal optical properties for solar cell applications. In this approach, the desirable property is not just the total energy but also the band structure, so the predicted new phase may not be the lowest energy structure. However, we make sure that the new phase is at least metastable, so that the phase may be stabilized through equilibrium or nonequilibrium growth processes.
机译:在前面的评论中,Amsler等人。提出了一个关于我们的信中预测的新型立方硅相(即Si_(20)-T)的可合成性的问题。本回复旨在回应评论。首先,我们要指出,在我们的信中,我们首先描述了一种用于逆材料设计的新方法。与以前的研究主要关注材料的稳定性不同,我们的方法同时搜索更宽泛的材料性能空间(着重于能带结构)。为了说明新方法的高效率,我们将新方法应用于太阳能电池应用中具有最佳光学性能的新型Si相的预测。在这种方法中,理想的属性不仅是总能量,而且是能带结构,因此预测的新相位可能不是最低的能量结构。但是,我们确保新相至少是亚稳态的,以便可以通过平衡或非平衡生长过程来稳定该相。

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