Journal of Nanoparticle Research

, 14:802

Lightly boron and phosphorus co-doped silicon nanocrystals

Research Paper

DOI: 10.1007/s11051-012-0802-z

Cite this article as:
Ma, Y., Chen, X., Pi, X. et al. J Nanopart Res (2012) 14: 802. doi:10.1007/s11051-012-0802-z


The co-doping of silicon nanocrystals (Si NCs) with boron (B) and phosphorus (P) is an important means to tune the optical properties of Si NCs. However, all the previous work only concerns heavy co-doping. In this study, we carry out first-principles study on light co-doping that leads to the incorporation of dopants at the NC surface, rather than inside NCs. The size (diameter) of Si NCs currently investigated is ~2.2 nm. A Si NC without doping is in the form of Si179H148. It is found that the formation energy of a lightly co-doped Si NC is between those of B- and P-doped Si NCs, hardly being affected by the distance between dopants. Electron localization around P is mainly responsible for the light co-doping-induced reduction of the bandgap of Si NCs. The redshifts of excitation- and emission-energy induced by light co-doping is slightly larger than those induced by B and P doping in most cases. The band-edge radiative recombination rates of undoped, B-doped, P-doped, and lightly co-doped Si NCs have been compared.


Silicon nanocrystalsCo-dopingExcitation energyEmission energyRecombination rateFirst-principle calculationsModeling and simulation

Copyright information

© Springer Science+Business Media B.V. 2012

Authors and Affiliations

  • Yeshi Ma
    • 1
  • Xiaobo Chen
    • 1
  • Xiaodong Pi
    • 1
  • Deren Yang
    • 1
  1. 1.State Key Laboratory of Silicon Materials and Department of Materials Science and EngineeringZhejiang UniversityHangzhouChina