Dataset of "Computational Analysis of Visible Frequency Plasmonic Properties of Graphene on Wide Band Gap Heterostructures"

Control of plasmonic properties and generally electric field enhancement has become essential part of many current technologies. Here we explore such properties of graphene / hexagonal boron nitride (G/h-BN) heterostructures when positioned on Si or SiO2 substrates. Using the finite element method for physics-based RF field simulations, the study examines electric field enhancement at the edges, on flakes and surrounding surfaces of the G/h-BN heterostructures. On the theoretical foundations the study demonstrates that the electric field distribution around and inside the heterostructure is strongly influenced by the thickness of both graphene and h-BN. Thinner graphene layers exhibit pronounced field increase and focusing at the h-BN edge due to sharp geometrical features and localized charge carrier accumulation. The highest electric field enhancement is observed for a thin (ideally single layer) graphene at the G/h-BN edge between 80 - 100 nm of h-BN on Si substrate. On the other hand, SiO2 substrate significantly suppresses overall field intensity and its enhancement. These theoretical simulations explain previously reported experimental Raman spectroscopy data on G/h-BN heterostructures. The study thus opens prospects for further comprehensive predictive modelling for tailoring graphene plasmonic features with other materials and nanostructures.等离子体激元特性与电场增强的调控，已成为诸多当代技术的核心组成部分。本研究针对置于硅（Si）或二氧化硅（SiO₂）衬底上的石墨烯/六方氮化硼（G/h-BN）异质结构的相关特性展开探索。研究采用有限元法（finite element method）开展基于物理机理的射频场仿真（RF field simulations），考察该异质结构边缘、薄片区域及周边表面处的电场增强效应。基于理论基础，本研究证实：异质结构内外的电场分布，显著受石墨烯与六方氮化硼层厚的调控。较薄的石墨烯层因几何结构的尖锐特征与局域载流子积累，在六方氮化硼边缘处呈现出显著的电场增强与聚焦效应。在硅衬底上、厚度为80~100 nm的六方氮化硼对应的石墨烯/六方氮化硼异质结构边缘处，可观测到最高的电场增强效果，其中石墨烯以单层（理想状态）时性能最优。相较而言，二氧化硅衬底会显著抑制整体场强及其增强效果。本研究的理论仿真结果，可对此前报道的石墨烯/六方氮化硼异质结构拉曼光谱（Raman spectroscopy）实验数据作出合理解释。本研究为后续开展通过与其他材料及纳米结构结合以调控石墨烯等离子体激元特性的全面预测建模工作，开辟了全新前景。