论文标题
电子设备绘图的多体量子计算
Many-Body Quantum Calculations for Graphyne for Electronic Devices
论文作者
论文摘要
现在，希望拥有开关功能（例如晶体管），超越传统的2D材料。在这里，我们建议使用graphyne，因为正如我们将在本字母中显示的那样，获得了带有价值和传统带的电子带的区域，并发现具有明显的带隙。在此特定的同素异形素中，在Graphyne同素异形图Graghyne-1和Graphyne-2中发现了状态（DOS）和具有E（K）vs K的电子带结构图，分别具有一个和两个三重C-C-C-C-C碳碳在相邻苯苯甲环之间的碳键。从头开始，使用局部密度近似（LDA）和广义梯度近似（GGA）进行多体量子计算，以进行密度功能理论（DFT）。
Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using graphyne because, as we will show in this letter, obtaining regions of the electronic bandstructure which act as valence and conduction bands, with an apparent bandgap, is found. Here for particular allotropes of graphyne, density of states (DOS) and electronic bandstructure diagrams with E(k) vs k are found for the graphyne allotropes graphyne-1 and graphyne-2 having, respectively, one and two triple C-C carbon-carbon bonds between adjoining benzene rings. The ab initio many-body quantum calculations were performed using both local density approximation (LDA) and generalized gradient approximation (GGA) for density functional theory (DFT).
