有机分子修饰的SiNSs电子性质的第一性原理研究  

Study on the Electronic Properties of the Organic Molecule Passivated SiNSs by First Principles

作　　者：吴一新 杜罡 梁培[1,2] 刘阳[2] 董前民[2] 

机构地区：[1]横店集得邦照明有限公司,浙江金华321000 [2]中国计量学院光学与电子科技学院,杭州310018

出　　处：《微纳电子技术》2014年第8期503-507,517,共6页Micronanoelectronic Technology

基　　金：国家自然科学基金资助项目(61006051;61177050);浙江省自然科学基金资助项目(Y1110777)

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。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 sili- con 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 geo- metric 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 （C6 H13--）.

关 键 词：硅纳米单层(SiNS) 表面钝化 覆盖度 电子结构 有机分子 

分 类 号：TB383[一般工业技术—材料科学与工程]