First-principles calculation of Aun@(ZnS)(42)(n=6-16)hetero-nanostructure system  

作　　者：Han-Yue Zhao Qing Liu Xiao-Xu Wang Jin-Rong Huo Lu Li Ping Qian Yan-Jing Su 

机构地区：[1]Beijing Advanced Innovation Center for Materials Genome Engineering,University of Science and Technology Beijing,Beijing 100083,China [2]Department of Physics,University of Science and Technology Beijing,Beijing 100083,China [3]Corrosion and Protection Center,Key Laboratory for Environmental Fracture(MOE),University of Science and Technology Beijing,Beijing 100083,China

出　　处：《Rare Metals》2020年第10期1165-1173,共9页稀有金属（英文版）

基　　金：financially supported by the National Key Research and Development Program of China(Nos.2016YFB0700500 and 2018YFB0704300)。

摘　　要：The structure stability and electronic and optical properties of a series of Au@ZnS core-shell nanocomposites with different sizes were investigated theoretically by first-principle calculation based on density functional theory(DFT).A series of Aun@(ZnS)(42)structures with different n values from 6 to 16 were optimized and obtained.Based on the core-shell interaction energy and second-order difference of total energy of these structures,it is found that Au(13)@(ZnS)(42)turns out to be the most stable structure.Based on the model of Au(13)@(ZnS)(42),the density of state and charge density difference were studied and provided a deeper understanding of the electronic structures of [e-mail] the other hand,absorption coefficient and dielectric function were investigated to study the optical properties.It is found that an optical absorption peak appears in visible-light region,indicating that the photo-catalytic can be improved prominently due to the optical redshift to visible-light region when forming core-shell structure from ZnS bulk.And the redshift phenomenon accords well with experiment.Furthermore,the electronic structure further confirms the existence of redshift of optical absorption spectrum.

关 键 词：Core-shell structure Density functional theory(DFT) Electronic structure Optical properties Redshift phenomenon 

分 类 号：TB383.1[一般工业技术—材料科学与工程]