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Title
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Enhanced linear and nonlinear optical response of superhalogen (Al7) doped graphitic carbon nitride (g-C3N4)
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Sub-Title |
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Subject |
Graphitic carbon nitride (g-C3N4), Superhalogen (Al7) Hyperpolarizability, Interaction energy, Electron density difference map (EDDM)
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Sub-Subject |
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Author |
"Rao Aqil Shehzad a, Javed Iqbal , Khurshid Ayub,
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Publish Year |
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Supervisor |
2021 |
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Diss#. |
https://doi.org/10.1016/j.ijleo.2020.165923 |
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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 |
method of DFT to investigate the electronic and optical properties. Single Al7@g-C3N4 and
double doped 2Al7@g-C3N4 systems are investigated. The doping of the superhalogen cluster on
g-C3N4 especially in a single doped system significantly improves the charge transfer properties
by reducing the band gap energies from 6.42 eV to 3.23 eV. The average and total first hyperpolarizabilities
(βo and βtotal) remarkably increase from 82 to 3204 au and 136–5340 au, whereas
average second hyperpolarizability (γo) increases from 14 × 104 to 64 × 104 au due to their lower
transition energies. The selected systems were also compared with the external reference molecule
p-NA which is a well-known reference molecule for NLO applications. TD-DFT simulations
reveal that among pure, single, and double doped systems, the only single doped system shows
significantly better outcomes including interaction energies, vertical ionization potential, HOMOLUMO
energies, and UV–vis absorption. The single doped sys
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