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Li n @B36 (n = 1, 2) Nanosheet with Remarkable Electro-Optical Properties: A DFT Study

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Abstract

In this study, an attempt has been made to investigate alteration in electro-optical properties of bowl-shape B36 nanosheet due to interaction with one and two Li atoms. Our results reveal that the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap of B36 nanosheet is decreased because of a high energy level which is formed under influence of interactions with Li atoms. Gigantic enhancement in the first hyperpolarizability (β 0) of the studied nanosheet up to 4920.62 au is indicated owing to the effect of Li adsorption. The result of the present study may be eventuating to design and fabrication of a nanosheet with tunable electro-optical properties.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Arak University, Arāk, 38156-8-8349, Iran

    Mohammad Solimannejad & Saeedeh Kamalinahad

  2. Institute of Nanosciences and Nanotechnology, Arak University, Arāk, 38156-8-8349, Iran

    Mohammad Solimannejad & Saeedeh Kamalinahad

  3. Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran

    Ehsan Shakerzadeh

Authors
  1. Mohammad Solimannejad
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  2. Saeedeh Kamalinahad
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  3. Ehsan Shakerzadeh
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Correspondence to Mohammad Solimannejad.

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Solimannejad, M., Kamalinahad, S. & Shakerzadeh, E. Li n @B36 (n = 1, 2) Nanosheet with Remarkable Electro-Optical Properties: A DFT Study. J. Electron. Mater. 46, 4420–4425 (2017). https://doi.org/10.1007/s11664-017-5433-9

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  • DOI: https://doi.org/10.1007/s11664-017-5433-9

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