Designing All Graphdiyne Materials as Graphene Derivatives: Topologically Driven Modulation of Electronic Properties,The Journal of Physical Chemistry C

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Designing All Graphdiyne Materials as Graphene Derivatives: Topologically Driven Modulation of Electronic Properties
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-07-15 , DOI: 10.1021/acs.jpcc.1c04238
Patrick Serafini ₁ , Alberto Milani ₁ , Davide M Proserpio _{2,

3} , Carlo S Casari ₁

Affiliation

Designing new 2D systems with tunable properties is an important subject for science and technology. Starting from graphene, we developed an algorithm to systematically generate 2D carbon crystals belonging to the family of graphdiynes (GDYs) and having different structures and sp/sp² carbon ratios. We analyze how structural and topological effects can tune the relative stability and the electronic behavior, to propose a rationale for the development of new systems with tailored properties. A total of 26 structures have been generated, including the already known polymorphs such as α-, β-, and γ-GDY. Periodic density functional theory calculations have been employed to optimize the 2D crystal structures and to compute the total energy, the band structure, and the density of states. Relative energies with respect to graphene have been found to increase when the values of the carbon sp/sp² ratio increase, following however different trends based on the peculiar topologies present in the crystals. These topologies also influence the band structure, giving rise to semiconductors with a finite band gap, zero-gap semiconductors displaying Dirac cones, or metallic systems. The different trends allow identifying some topological effects as possible guidelines in the design of new 2D carbon materials beyond graphene.

中文翻译：

将所有石墨炔材料设计为石墨烯衍生物：电子特性的拓扑驱动调制

设计具有可调属性的新 2D 系统是科学和技术的重要课题。从石墨烯开始，我们开发了一种算法来系统地生成属于石墨二炔 (GDY) 家族并具有不同结构和 sp/sp ^{2 的}二维碳晶体碳比。我们分析了结构和拓扑效应如何调节相对稳定性和电子行为，为开发具有定制特性的新系统提供基本原理。共生成了 26 种结构，包括已知的多晶型，如 α-、β-和 γ-GDY。已采用周期性密度泛函理论计算来优化 2D 晶体结构并计算总能量、能带结构和态密度。已经发现，当碳 sp/sp ²的值增加时，石墨烯的相对能量会增加比率增加，但遵循基于晶体中存在的特殊拓扑结构的不同趋势。这些拓扑结构也会影响能带结构，从而产生具有有限带隙的半导体、显示狄拉克锥体的零隙半导体或金属系统。不同的趋势允许确定一些拓扑效应，作为设计石墨烯以外的新型二维碳材料的可能指南。

更新日期：2021-08-26

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