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Journal of Molecular Modeling

, 25:338 | Cite as

Interstitial sodium and lithium doping effects on the electronic and mechanical properties of silicon nanowires: a DFT study

  • F. SalazarEmail author
  • A. Trejo-Baños
  • A. Miranda
  • L. A. Pérez
  • M. Cruz-Irisson
Original Paper
  • 54 Downloads
Part of the following topical collections:
  1. QUITEL 2018 (44th Congress of Theoretical Chemists of Latin Expression)

Abstract

In this work, we present a theoretical study of the electronic band structure and the Young’s modulus of hydrogen-passivated silicon nanowires (H-SiNWs), grown along the [110] crystallographic direction, as a function of the concentration of interstitial sodium (Na) and lithium (Li) atoms. The study is performed using the supercell scheme and the density functional theory (DFT), within the local density approximation (LDA). The results show that the presence of Na or Li atoms closes the former semiconducting band gap of the H-SiNWs and shifts the Fermi energy into the conduction band. The transition from semiconductor to metal occurs as soon as a single Na or Li atom is added to the nanowire and the number of occupied states near the Fermi level is larger for the H-SiNWs with Li atoms in comparison with those nanowires with the same concentration of Na atoms. The calculated formation energies reveal that the system becomes less stable when the concentration of Na and Li atoms augments. Moreover, the obtained binding energies indicate that Si–Li and Si–Na bonds are formed. It is worth mentioning that the binding energies of H-SiNWs with interstitial Li atoms are larger than those corresponding to the H-SiNWs with interstitial Na atoms. On the other hand, the Young’s moduli of H-SiNWs with Na atoms are lower than those of pure H-SiNWs and their values diminish when the concentration of Na atoms increases. In contrast, Young’s moduli of H-SiNWs present a non-monotonic behavior as a function of the concentration of interstitial Li atoms and for the largest studied concentration the nanowire fractures. These results give insight into the changes that electronic and mechanical properties of H-SiNWs suffer during the charge-discharge process, which should be taken into account in the design of electrodes of Na or Li-ion batteries.

Keywords

Silicon nanowires Na-ion batteries Li-ion batteries Young’s modulus Density functional theory 

Notes

Funding information

This work was supported by SIP-IPN multidisciplinary projects 2018-1969, -1937, -1239, and -1293; and UNAM-PAPIIT IN109320. Computations were done at supercomputer Miztli of DGTIC-UNAM (project LANCAD-UNAM-DGTIC-180), and ABACUS of CINVESTAV.

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • F. Salazar
    • 1
    Email author
  • A. Trejo-Baños
    • 1
  • A. Miranda
    • 1
  • L. A. Pérez
    • 2
  • M. Cruz-Irisson
    • 1
  1. 1.Instituto Politécnico NacionalESIME-CulhuacánCiudad de MéxicoMexico
  2. 2.Instituto de FísicaUniversidad Nacional Autónoma de MéxicoCiudad de MéxicoMexico

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