Lightly boron and phosphorus co-doped silicon nanocrystals

Research Paper

Abstract

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.

Keywords

Silicon nanocrystals Co-doping Excitation energy Emission energy Recombination rate First-principle calculations Modeling and simulation 

References

  1. Chao Y, Krishnamurthy S, Montalti M, Lie LH, Houlton A, Horrocks BR, Kjeldgaard L, Dhanak VR, Hunt MRC, Šiller L (2005) Reactions and luminescence in passivated Si nanocrystallites induced by vacuum ultraviolet and soft-x-ray photons. J Appl Phys 98:044316CrossRefGoogle Scholar
  2. Chao Y, Houlton A, Horrocks BR, Hunt MRC, Poolton NRJ, Yang J, Šiller L (2006) Optical luminescence from alkyl-passivated Si nanocrystals under vacuum ultraviolet excitation: origin and temperature dependence of the blue and orange emissions. Appl Phys Lett 88:263119CrossRefGoogle Scholar
  3. Chen XB, Pi XD, Yang DR (2010) Bonding of oxygen at the oxide/nanocrystal interface of oxidized silicon nanocrystals: an Ab initio study. J Phys Chem C 114:8774–8781CrossRefGoogle Scholar
  4. Chen XB, Pi XD, Yang DR (2011) Critical role of dopant location for P-doped Si nanocrystals. J Phys Chem C 115:661–666CrossRefGoogle Scholar
  5. Coxon PR, Wang Q, Chao YM (2011) An abrupt switch between the two photoluminescence bands within alkylated silicon nanocrystals. J Phys D Appl Phys 44:495301CrossRefGoogle Scholar
  6. Degoli E, Cantele G, Luppi E, Magri R, Ninno D, Bisi O, Ossicini S (2004) Ab initio structural and electronic properties of hydrogenated silicon nanoclusters in the ground and excited state. Phys Rev B 69:155411CrossRefGoogle Scholar
  7. Delerue C, Allan G, Lannoo M (1993) Theoretical aspects of the luminescence of porous silicon. Phys Rev B 48:11024–11036CrossRefGoogle Scholar
  8. Delerue C, Lannoo M, Allan G (2000) Excitonic and quasiparticle gaps in Si nanocrystals. Phys Rev Lett 84:2457CrossRefGoogle Scholar
  9. Dexter DL (1958) Theory of the optical properties of imperfections in nonmetals. Solid State Phys Adv Res Appl 6:361Google Scholar
  10. Fujii M, Hayashi S, Yamamoto K (1998) Photoluminescence from B-doped Si nanocrystals. Appl Phys Lett 83:7953–7957Google Scholar
  11. Fujii M, Mimura A, Hayashi S, Yamamoto Y, Murakami K (2002) Hyperfine structure of the electron spin resonance of phosphorus-doped Si nanocrystals. Phys Rev Lett 89:206805CrossRefGoogle Scholar
  12. Fujii M, Toshikiyo K, Takase Y, Yamaguchi Y, Hayashi S (2003) Below bulk-band-gap photoluminescence at room temperature from heavily P- and B-doped Si nanocrystals. J Appl Phys 94:1990–1995CrossRefGoogle Scholar
  13. Fujii M, Yamaguchi Y, Takase Y, Ninomiya K, Hayashi S (2005) Photoluminescence from impurity codoped and compensated Si nanocrystals. Appl Phys Lett 87:211919CrossRefGoogle Scholar
  14. Fukata N (2009) Impurity doping in silicon nanowires. Adv Mater 21:2829–2832CrossRefGoogle Scholar
  15. Iori F, Degoli E, Magri R, Marri I, Cantele G, Ninno D, Trani F, Pulci O, Ossicini S (2007) Engineering silicon nanocrystals: theoretical study of the effect of codoping with boron and phosphorus. Phys Rev B 76:085302CrossRefGoogle Scholar
  16. Ito M, Imakita K, Fujii M, Hayashi S (2010) Nonlinear optical properties of phosphorus-doped silicon nanocrystals/nanoclusters. J Phys D Appl Phys 43:505101CrossRefGoogle Scholar
  17. Kovalev D, Heckler H, Ben-Chorin M, Polisski G, Schwartzkopff M, Koch F (1998) Breakdown of the k-conservation rule in Si nanocrystals. Phys Rev Lett 81:2803–2806CrossRefGoogle Scholar
  18. Lechner R, Wiggers H, Ebbers A, Steiger J, Brandt MS, Stutzmann M (2007) Thermoelectric effect in laser annealed printed nanocrystalline silicon layers. Phys Status Solidi Rapid Res Lett 1:262–264CrossRefGoogle Scholar
  19. Mangolini L, Kortshagen U (2007) Plasma-assisted synthesis of silicon nanocrystal inks. Adv Mater 19:2513–2519CrossRefGoogle Scholar
  20. Norris DJ, Efros AL, Erwin SC (2008) Doped nanocrystals. Science 319:1776–1779CrossRefGoogle Scholar
  21. Ossicini S, Degoli E, Iori F, Luppi E, Magri R (2005) Simultaneously B- and P-doped silicon nanoclusters: formation energies and electronic properties. Appl Phys Lett 87:173120CrossRefGoogle Scholar
  22. Pi XD, Mangolini L, Campbell SA, Kortshagen U (2007) Room-temperature atmospheric oxidation of Si nanocrystals after HF etching. Phys Rev B 75:085423CrossRefGoogle Scholar
  23. Pi XD, Gresback R, Liptak RW, Campbell SA, Kortshagen U (2008) Doping efficiency, dopant location, and oxidation of Si nanocrystals. Appl Phys Lett 92:123102CrossRefGoogle Scholar
  24. Pi XD, Holman Z, Kortshagen U (2010) Silicon and germanium nanocrystal inks for low-cost solar cells. In: ASME 4th International Conference on Energy Sustainability, pp 471–474Google Scholar
  25. Pi XD, Chen XB, Yang DR (2011) First-principles study of 2.2 nm silicon nanocrystals doped with boron. J Phys Chem C 115:9838–9843CrossRefGoogle Scholar
  26. Proot JP, Delerue C, Allan G (1992) Electronic structure and optical properties of silicon crystallites: application to porous silicon. Appl Phys Lett 61:1948CrossRefGoogle Scholar
  27. Ramos LE, Degoli E, Cantele G, Ossicini S, Ninno D, Furthmüller J, Bechstedt F (2008) Optical absorption spectra of doped and codoped Si nanocrystallites. Phys Rev B 78:235310CrossRefGoogle Scholar
  28. Stegner AR, Pereira RN, Klein K, Lechner R, Dietmueller R, Brandt MS, Stutzmann M (2008) Electronic transport in phosphorus-doped silicon nanocrystal networks. Phys Rev Lett 100:026803CrossRefGoogle Scholar
  29. Sze SM, Ng KK (2006) Physics of semiconductor devices. Wiley, New YorkCrossRefGoogle Scholar
  30. Wang LG, Zunger A (2002) Phosphorus and sulphur doping of diamond. Phys Rev B 66:161202CrossRefGoogle Scholar
  31. Wurfl IP, Hao XJ, Gentle A, Kim DH, Conibeer G, Green MA (2009) Si nanocrystal p-i-n diodes fabricated on quartz substrates for third generation solar cell applications. Appl Phys Lett 95:153506CrossRefGoogle Scholar

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

Personalised recommendations