Total Energy and Electronic States of CdSe Nanoparticles  

作　　者：V.Zavodinsky O.Gorkusha A.Kuz’menko 

机构地区：[1]Institute of Applied Mathematics,Khabarovsk Division,Khabarovsk,680000,Russia [2]South-West State University,Kursk,305040,Russia

出　　处：《Semiconductor Science and Information Devices》2022年第1期1-7,共7页半导体科学与信息器件（英文）

摘　　要：The authors fulfilled calculations of the total energy and electronic states of Cd_(n)Se_(n) nanoparticle:“wurzite”,“sphalerite”and“rock-salt”types of the structure.It was shown that at n≤72 the“rock-salt”type is the most favorable energetically.However the extrapolation of the behavior of the energy per Cd-Se atomic pair shows that for n>130(corresponding to a size of about 2 nm),particles with a“wurtzite”structure can be more advantageous.Particles of the“wurtzite”and“rock-salt”types have an electronic structure with an energy gap.For particles with the“wurtzite”structure,the gap width decreases with increasing particle size:from 3.3 eV to 2.2 eV as the particle increases from 0.5 nm to 1.5 nm.For particles of the“rock-salt”type,the gap width grows slightly,remaining about 3 eV.“Sphalerite”-type particles have a metal-like electronic structure.

关 键 词：NANOPARTICLES Cadmium selenide Total energy Energetic gap Modeling with pseudopotentials 

分 类 号：TB3[一般工业技术—材料科学与工程]