平面聚硅烷和石墨烷的化学功能化
Chemical functionalization on planar polysilane and graphane
摘要：
二维材料对于电子应用是重要的。平面化学功能化是二维体系电子结构工程的一种自然方法。基于密度泛函理论，我们研究了氟取代平面聚硅烷和石墨烷的电子结构。我们发现碳和硅呈现出非常不同的表面化学。平面聚硅烷的间接能隙在氟修饰后变为直接能隙，能隙宽度主要取决于氟的覆盖率，而与氟在表面的分布无关。然而，由于反键态和近自由电子（NFE）态之间的竞争，氟掺杂石墨烷的电子结构对掺杂构型非常敏感。在特定的氟分布模式下，可以得到零维和一维的NFE态。我们还研究了-OH或-NH $_2$基团的化学修饰。碳似乎太小，不能在其石墨烷骨架上容纳高浓度的大官能团。
英文摘要：
Two dimensional materials are important for electronics applications. A natural way for electronic structure engineering on two dimensional systems is on-plane chemical functionalization. Based on density functional theory, we study the electronic structures of fluorine substituted planar polysilane and graphane. We find that carbon and silicon present very different surface chemistry. The indirect energy gap of planar polysilane turns to be direct upon fluorine decoration, and the gap width is mainly determined by fluorine coverage regardless of its distribution on the surface. However, electronic structure of fluorine doped graphane is very sensitive to the doping configuration, due to the competition between antibonding states and nearly-free-electron (NFE) states. With specific fluorine distribution pattern, zero-dimensional and one-dimensional NFE states can be obtained. We have also studied the chemical modification with -OH or -NH$_2$ group. Carbon seems to be too small to accommodate big functional groups on its graphane skeleton with a high concentration.
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