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Title
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DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties
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Sub-Title |
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Subject |
Hyperpolarizability, Nonlinear optics, Optical properties, Superhalogen, Borophene
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Author |
Muhammad Ishaq & Rao Aqil Shehzad & Muhammad Yasee
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Publish Year |
2021 |
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Diss#. |
https://doi.org/10.1007/s00894-021-04791-4 |
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Pages |
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Text Language |
English |
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Accession |
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Library Section |
Research Article |
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Abstract |
The concern of the present study is to investigate the nonlinear optical properties of superhalogen-doped borophene owing to its
broad applications. The first principle study of the material for its nonlinear optical properties elaborated its use for electrical and
optical applications. The superhalogen-based borophene in lithium ion-based batteries and medical appliances have made it one
of the most potential materials for optoelectronics. First, hyperpolarizability (βo) of pure and doped B36 is computed, and the
difference between their values was examined. The vertical ionization energy (VIE) was calculated for pure and doped systems.
The interaction energy (Ei) for all combinations was computed. It would be expected to be one of the best materials to have high
capacity and resistance. For all the calculations and to calculate the highest occupied molecular orbital and lowest unoccupied
molecular orbital energy gap, the density functional theory (DFT) method was used. It is predicte
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