类石墨烯型硅纳米单层(SiNS)材料具有和石墨烯类似的电子性质,由于其较强的表面活性和多表面悬挂键,表面钝化对于其电子结构有着重要的影响。采用第一性原理的方法结合PBE近似,优化了有机分子基团(C6H13—)钝化的SiNSs的几何结构,并计算了其电子结构。结果表明相比H—钝化的SiNSs结构,有机分子基团钝化的SiNSs带隙变窄,其原因是有机分子基团的吸附打破了原有H—钝化的结构的平衡,使得导带中的电子下移。不同覆盖度研究表明,随着大有机分子基团(C6H13—)的增加其带隙呈现出递减趋势。 Graphene-like silicon nano-monolayer (SiNS) has the similar electronic properties as graphene. Due to its strong surface activity and multi-surface dangling bonds, surface passivation has an important influence on its electronic structure. The first-principles method was used in combination with the PBE approximation to optimize the geometries of SiNSs with the passivation of organic molecular groups (C6H13-), and to calculate their electronic structures. The results show that the passivation of SiNSs with organic molecules is narrower than that with H-passivated SiNSs due to the adsorption of organic molecular groups that breaks the balance of the original H-passivated structure, In the electronic down. Different coverage studies show that the bandgap shows a decreasing trend with the increase of large organic molecular groups (C6H13-).