Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 115, Issue 20, Pages 9838-9843Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp111548b
Keywords
-
Funding
- National Basic Research Program of China (973 Program) [2007CB613403]
- National Natural Science Foundation of China [50902122, 50832006]
- Research Fund for Doctoral Program of Higher Education of China [20090101120157]
- Ministry of Education of China [[2009]1341]
- Major Scientific program of Zhejiang Province [2009C01024-2]
Ask authors/readers for more resources
First-principles study of boron (B)-doped silicon nanocrystals (Si NCs) at 0 K in the framework of density functional theory has been carried out. It is found that B prefers residing at the surface of Si NCs, similar to phosphorus (P). Different from P, B induces surface restructuring when B is one- or two-coordinated at the NC surface. B doping does not significantly change the bandgap of Si NCs, but in most cases B introduces deep energy levels in the bandgap of Si NCs. This explains the B-doping induced quenching of band-edge light emission usually observed in experiments. The negligible infrared absorption of B-doped Si NCs may result from the fact that only three-coordinated B is formed at the NC surface. The electronic transitions involving the energy levels induced by these three-coordinated B are not in the infrared range.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available