Self-healing of CdSe nanocrystals: First-principles calculations

被引：200

作者：

Puzder, A ^{[1
]}

Williamson, AJ ^{[1
]}

Gygi, F ^{[1
]}

Galli, G ^{[1
]}

机构：

[1] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA

来源：

PHYSICAL REVIEW LETTERS | 2004年 / 92卷 / 21期

关键词：

D O I：

10.1103/PhysRevLett.92.217401

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Ab initio calculations of the structural, electronic, and optical properties of CdSe nanoparticles are presented. The atomic structures of the clusters are relaxed both in vacuum and in the presence of surfactant ligands. In both cases, we predict significant geometrical rearrangements of the nanoparticle surface while the wurtzite core is maintained. These reconstructions lead to the opening of an optical gap without the aid of passivating ligands, thus "self-healing" the surface electronic structure. Our calculations also predict the existence of a midgap state responsible for recently observed subband emission.

引用

页码：217401 / 1

页数：4