Total Energy and Electronic States of CdSe Nanoparticles

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

作者机构：Institute of Applied MathematicsKhabarovsk DivisionKhabarovsk680000Russia South-West State UniversityKursk305040Russia 

出 版 物：《Semiconductor Science and Information Devices》 (半导体科学与信息器件（英文）)

年 卷 期：2022年第4卷第1期

页      面：1-7页

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

主　　题：Nanoparticles Cadmium selenide Total energy Energetic gap Modeling with pseudopotentials 

摘      要：The authors fulfilled calculations of the total energy and electronic states of Cd_(n)Se_(n) nanoparticle:“wurzite,“sphaleriteand“rock-salttypes of the *** was shown that at n≤72 the“rock-salttype is the most favorable *** the extrapolation of the behavior of the energy per Cd-Se atomic pair shows that for n130(corresponding to a size of about 2 nm),particles with a“wurtzitestructure can be more *** of the“wurtziteand“rock-salttypes have an electronic structure with an energy *** particles with the“wurtzitestructure,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 *** particles of the“rock-salttype,the gap width grows slightly,remaining about 3 eV.“Sphalerite-type particles have a metal-like electronic structure.