Graphyne and Its Family: Recent Theoretical Advances

Graphyne and its family are new carbon allotropes in 2D form with both sp and sp² hybridization. Recently, the graphyne with different structures have attracted great attentions from both experimental and theoretical communities, especially because the first successful synthesis of graphdiyne, which is a typical member of the graphyne family. In this review, recent theoretical progresses in the research of the graphyne family are summarized. More specifically, we systematically introduce the structural, mechanical, band, electronic transport, and thermal properties of graphyne and its family, as well as their possible applications, such as gas separation, water desalination and purification, anode material for ion battery, H₂ storage, and catalysis application. Several related theoretical methods are also reviewed. The coexistence of sp and sp² hybridization and the unique atom arrangement of the graphyne family members bring many novel properties and make them promising materials for many potential applications.