将所有石墨二炔材料设计为石墨烯衍生物：电子性质的拓扑驱动调制
Designing all graphdiyne materials as graphene derivatives: topologically driven modulation of electronic properties
摘要：
设计具有可调性质的新的二维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烯（GDY）家族并且具有不同结构和sp/sp2碳比的2D碳晶体。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了理论基础。共生成了26种结构，包括已知的多晶型物，如α-、\b{eta} -和γ-GDY。周期性的密度泛函理论计算被用来优化二维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/sp2比率的值增加时，相对于石墨烯的相对能量增加，然而，基于晶体中存在的特有拓扑结构，遵循不同的趋势。这些拓扑结构也影响能带结构，从而产生具有有限带隙的半导体、显示狄拉克锥的零带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2D碳材料的可能指导方针。
英文摘要：
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 ratio. 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-, \b{eta}- 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 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 bandgap, 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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
