石墨烯光阴极带隙设计

Band gap design of graphene photocathode

为了使石墨烯光阴极实现光电转化功能,以超晶格形式掺杂六角氮化硼到石墨烯中,形成杂化纳米带。通过基于第一性原理的计算,从能带结构可以看出,这种方法可以在一个很大的范围内（0~2.5 e V）调控带隙大小。结合能带结构和电荷密度分布分析了带隙调控的机理,此外,运用K-P模型理论分析也得到了一致的结果。以这种方式调控石墨烯材料的带隙,锯齿型边缘和扶手椅型边缘的六角氮化硼/石墨烯（h-BN/graphene）超晶格纳米带,其带隙大小均随着其中h-BN所占比例的增加而变大,而且其带隙大小几乎不受纳米带宽度的影响,这样一来材料的尺寸可以做到更加微型化。再者,基于此方法可以制成渐变带隙结构,进而实现同一光阴极对不同范围光谱的响应。

In order to achieve graphene photocathode photoelectric conversion function, hexagonal boron nitride was doped in graphene in the form of hybrid superlattices nanoribbons. As can be seen from the band structure which was obtained by applying first-principles methods, the band gap of the superlattices was effectively regulated in a wide range （0-2.5 eV） by this means. The mechanism of band gap regulation was analyzed by the energy band structure and the charge density distribution. Furthermore, the present results were coincidence with the conclusion of Kronig-Penney model. With the increase of the h-BN proportion, the band gap engineering of graphene materials in this way, the band gap increases both zigzag edges superlattices nanoribbons and armchair edges superlattices nanoribbons. Besides, the band gap is almost independent of the width of nanoribbons, thus the size of the material can be more miniaturized. Moreover, the graphene photocathode with the gradient band gap characteristic can be made based on this approach, it can respond to different spectral ranges.