Graphdiyne (GDY), a new carbon allotrope, is composed of two types of hybridized (sp and sp²) carbon atoms to form a 2D planar network structure. After being synthesized in 2010, pristine GDY has attracted the attention of researchers, because of its large π-conjugated structure and excellent electronic properties. In recent years, there have been many reviews on GDY, but most reviews only briefly describe its synthesis and applications. Due to experimental limitations, it is difficult to gain insight into the electronic structure of GDY concerning its properties and applications. At the same time, there is also a lack of a thorough understanding of the application mechanism of GDY and GDY-based materials. By utilizing theoretical computation, not only the above problems can be solved but also experimental results can be predicted. Thus, in this paper, we review some of the physical properties of GDY-based materials from the perspective of theoretical calculations. Then, their theoretical prediction in the fields of energy storage and conversion is introduced, which points out the research direction and provides a theoretical basis for the experiments. It is hoped that this Review will play a positive part in developing GDY and its related calculations.

中文翻译：

---

理论计算深入了解石墨炔的结构、性能和储能/转换应用

^{石墨炔（GDY）是一种新型碳同素异形体，由两种杂化（sp和sp 2} ）碳原子组成，形成二维平面网络结构。 2010年合成后，原始的GDY因其大的π共轭结构和优异的电子性能而引起了研究人员的关注。近年来，关于GDY的评论很多，但大多数评论仅简要描述其合成和应用。由于实验的限制，很难深入了解 GDY 的电子结构及其性能和应用。同时，对于GDY及GDY基材料的应用机理也缺乏透彻的了解。利用理论计算不仅可以解决上述问题，而且可以预测实验结果。因此，在本文中，我们从理论计算的角度回顾了GDY基材料的一些物理性能。然后介绍了他们在能量存储和转换领域的理论预测，指出了研究方向并为实验提供了理论基础。希望本次综述对GDY及其相关计算的发展起到积极的作用。