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de Santiago F, Trejo A, Miranda A, et al. Band-gap engineering of halogenated silicon nanowires through molecular doping. J Mol Model. 2017;23(11):314doi: 10.1007/s00894-017-3484-8.
de Santiago, F., Trejo, A., Miranda, A., Carvajal, E., Pérez, L. A., & Cruz-Irisson, M. (2017). Band-gap engineering of halogenated silicon nanowires through molecular doping. Journal of molecular modeling, 23(11), 314. https://doi.org/10.1007/s00894-017-3484-8
de Santiago, Francisco, et al. "Band-gap engineering of halogenated silicon nanowires through molecular doping." Journal of molecular modeling vol. 23,11 (2017): 314. doi: https://doi.org/10.1007/s00894-017-3484-8
de Santiago F, Trejo A, Miranda A, Carvajal E, Pérez LA, Cruz-Irisson M. Band-gap engineering of halogenated silicon nanowires through molecular doping. J Mol Model. 2017 Oct 16;23(11):314. doi: 10.1007/s00894-017-3484-8. PMID: 29035419.
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J Mol Model. 2017 Oct 16;23(11):314. doi: 10.1007/s00894-017-3484-8.

Band-gap engineering of halogenated silicon nanowires through molecular doping.

Journal of molecular modeling

Francisco de Santiago, Alejandro Trejo, Alvaro Miranda, Eliel Carvajal, Luis Antonio Pérez, Miguel Cruz-Irisson

Affiliations

  1. Instituto Politécnico Nacional, ESIME-Culhuacán, Av. Santa Ana 1000, C. P. 04430, Ciudad de México, Mexico.
  2. Instituto Politécnico Nacional, ESIME-Culhuacán, Av. Santa Ana 1000, C. P. 04430, Ciudad de México, Mexico. [email protected].
  3. Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, 01000, Ciudad de México, Mexico.

PMID: 29035419 DOI: 10.1007/s00894-017-3484-8

Abstract

In this work, we address the effects of molecular doping on the electronic properties of fluorinated and chlorinated silicon nanowires (SiNWs), in comparison with those corresponding to hydrogen-passivated SiNWs. Adsorption of n-type dopant molecules on hydrogenated and halogenated SiNWs and their chemisorption energies, formation energies, and electronic band gap are studied by using density functional theory calculations. The results show that there are considerable charge transfers and strong covalent interactions between the dopant molecules and the SiNWs. Moreover, the results show that the energy band gap of SiNWs changes due to chemical surface doping and it can be further tuned by surface passivation. We conclude that a molecular based ex-situ doping, where molecules are adsorbed on the surface of the SiNW, can be an alternative path to conventional doping. Graphical abstract Molecular doping of halogenated silicon nanowires.

Keywords: Density functional theory; Halogens; Molecular doping; Silicon nanowires

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