graphene-MoS2-Au

VASP and experimental data for MoS2-graphene Heterostructures and MoS2-graphene-Au Heterointerfaces. The computational data includes structural information, electronic and optical properties, and data to calculate the work functions for various molybdenum disulfide and graphene heterostructures and their heterointerfaces with gold. The optical properties calculations include the frequency-dependent dielectric function, the refractive index, the reflectivity, the extinction coefficient, and the energy loss function. These properties were calculated using the independent particle approximation (IPA). As for the experimental optoelectronic properties, we measured photoluminescence spectra (optical), Raman spectra (vibrational), work function (surface electronic property), and local photoconductivity (semiconducting behavior) of graphene-MoS2 heterointerfaces in addition to individual graphene and MoS2 layers on gold. The variation in exciton bands, Raman bands, average work function elucidated the semiconducting n-p junction behavior.

本数据集包含二硫化钼（MoS₂）-石墨烯异质结以及二硫化钼-石墨烯-金异质界面的VASP计算数据与实验测量数据。其中计算数据涵盖各类二硫化钼与石墨烯异质结及其与金形成的异质界面的结构信息、电子与光学性质，以及用于计算功函数的相关数据。上述光学性质的计算采用独立粒子近似（Independent Particle Approximation, IPA），具体包含频率依赖介电函数、折射率、反射率、消光系数与能量损失函数。针对实验光电性质，本研究测量了金基底上单层石墨烯、单层二硫化钼，以及石墨烯-二硫化钼异质界面的光致发光光谱（光学特性）、拉曼光谱（振动特性）、功函数（表面电子特性）与局域光电导率（半导体行为）。激子能带、拉曼峰以及平均功函数的变化特征阐明了该体系的半导体n-p结行为。