Computational studies of the optical emission of silicon nanocrystals

被引：152

作者：

Puzder, A ^{[1
]}

Williamson, AJ ^{[1
]}

Grossman, JC ^{[1
]}

Galli, G ^{[1
]}

机构：

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

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2003年 / 125卷 / 09期

关键词：

D O I：

10.1021/ja0293296

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We have computed absorption and emission energies of silicon nanocrystals as a function of size and of surface passivants, using both density functional theory and quantum Monte Carlo calculations. We have found that the ionic rearrangements and electronic relaxations occurring upon absorption and emission are extremely sensitive to surface chemistry. In particular, nanoclusters with similar sizes and similar absorption gaps can exhibit strikingly different emission energies. Our results provide a unifying interpretation of several recent measurements, which have observed significantly different emission energies from clusters with similar sizes. Our calculations also show that a combination of absorption and emission measurements can provide a powerful tool for identifying both the size and the surface passivants of semiconductor nanocrystals.

引用

页码：2786 / 2791

页数：6

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[21] SELF-ORGANIZATION OF CDSE NANOCRYSTALLITES INTO 3-DIMENSIONAL QUANTUM-DOT SUPERLATTICES [J].