【摘要】 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。更多还原

【Abstract】 Graphene liked silicon nanosheet(SiNS)material has the similar electronic properties with the graphene.Due to the strong surface activity and many surface dangling bonds of the silicon nanosheet,the surface passivation has an important influence on the electronic structure of the silicon nanosheet.By using the first principle method with the PBE approximation,the geometric structure and electronic structure of the organic molecule(C6H13—)passivated SiNSs were optimized and calculated,respectively.The results show that the bandgap of the organic molecule passivated SiNSs tends to narrow,of which the reason is that the absorbed organic molecule cluster breaks the balance of the original H— passivation structure,and induces the electrons in the conduction band to shift down.The different coverage study results indicate that the bandgap decreases with the increase of the big organic molecule(C6H13—).更多还原