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Band-gap engineering of halogenated silicon nanowires through molecular doping

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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.

Molecular doping of halogenated silicon nanowires

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Acknowledgments

This work was partially supported by individual project IPN-SIP-2017-0885, multidisciplinary projects IPN-SIP 2016-1770, 2016-1771, and UNAM-DGAPA-PAPIIT IN107717. L.A.P. acknowledges partial support from “Cátedra Marcos Moshinsky” and PIIF-UNAM No. 03. Computations were performed at Miztli of DGTIC-UNAM (project LANCAD-UNAM-DGTIC-180), F.S. would like to thank the CONACYT and BEIFI-Instituto Politécnico Nacional for their scholarships.

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Authors and Affiliations

  1. Instituto Politécnico Nacional, ESIME-Culhuacán, Av. Santa Ana 1000, C. P. 04430, Ciudad de México, Mexico

    Francisco de Santiago, Alejandro Trejo, Alvaro Miranda, Eliel Carvajal & Miguel Cruz-Irisson

  2. Instituto de Física, Universidad Nacional Autónoma de México, Apartado Postal 20-364, 01000, Ciudad de México, Mexico

    Luis Antonio Pérez

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  1. Francisco de Santiago
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  2. Alejandro Trejo
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Correspondence to Alvaro Miranda.

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This paper belongs to Topical Collection QUITEL 2016

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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 23, 314 (2017). https://doi.org/10.1007/s00894-017-3484-8

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