Theoretical Chemistry Accounts

, Volume 127, Issue 5, pp 689–695

Modulation of the work function of silicon nanowire by chemical surface passivation: a DFT study

Authors

  • Man-Fai Ng
    • Institute of High Performance Computing
  • Li Yun Sim
    • Institute of High Performance Computing
  • Haixia Da
    • Division of Chemical and Biomolecular Engineering, School of Chemical and Biomedical EngineeringNanyang Technological University
  • Hongmei Jin
    • Institute of High Performance Computing
    • Division of Chemical and Biomolecular Engineering, School of Chemical and Biomedical EngineeringNanyang Technological University
    • Institute of High Performance Computing
Regular Article

DOI: 10.1007/s00214-010-0779-6

Cite this article as:
Ng, M., Sim, L.Y., Da, H. et al. Theor Chem Acc (2010) 127: 689. doi:10.1007/s00214-010-0779-6

Abstract

The electronic structures and work functions of hydrogen (H−), fluorine (F−), and hydroxyl (OH−) passivated silicon nanowires (SiNWs) are evaluated by DFT calculations. We reveal that the work function of SiNW depends strongly on the nature of passivating functional groups, the percentage of passivation and the surface passivated. In particular, a trend of work functions: F-SiNW > H-SiNW > OH-SiNW, is obtained. Taking H-SiNW as the reference, the increased work function in F-SiNW is attributed to the electron withdrawing effect from highly electronegative F atom. In contrast, although O atom is also highly electronegative, for OH-SiNW, such effect is countered by the resonance effect in which electron is donated back to the SiNW surfaces, resulting in reduced work function. The extent of the increment or reduction is proportional to the percentage coverage of the passivating chemicals. Moreover, the work function changes more significantly when the di-substituted (100) surfaces are passivated than that of the mono-substituted (110) surfaces. Consequently, OH-SiNW shows conjugate-liked Si–Si bonds at both the surfaces and the core. The results indicate that the work function of SiNW can be fine tuned by using selected chemical on selected surface with known amount of coverage for customizing purpose.

Keywords

Silicon nanowireWork functionDFTSurface modification

Supplementary material

214_2010_779_MOESM1_ESM.pdf (25 kb)
Supplementary material 1 (PDF 25 kb)

Copyright information

© Springer-Verlag 2010