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Nonlinear Optical Properties of Hybrid Materials of Neodymium Metal Doped Boron Nitride: Comprehensively Study via Silico-Technique

The optical and nonlinear optical (NLO) properties of pure boron nitride (BN) and neodymium (Nd) metal-doped BN compounds were investigated in this research work utilizing the rB3LYP/6-31G(d,p) DFT approach. The effects of BN and doped BN complexes on geometries, maximum absorption λ max , vertical...

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Published in:Journal of inorganic and organometallic polymers and materials 2023-09, Vol.33 (9), p.2681-2697
Main Authors: ayub, Ali Raza, Zeshan, Muhammad, Khan, Maroof Ahmad, kalsoom, Shehwas, Arshad, Salba, Ghani, Naila, Ateeb, Muhammad, Dad, Muhammad Umar, Alam, Mohammad Mahtab, Ayub, Khurshid, Iqbal, Javed
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Language:English
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Summary:The optical and nonlinear optical (NLO) properties of pure boron nitride (BN) and neodymium (Nd) metal-doped BN compounds were investigated in this research work utilizing the rB3LYP/6-31G(d,p) DFT approach. The effects of BN and doped BN complexes on geometries, maximum absorption λ max , vertical ionization energies E VI , binding energies E b , frontier molecular orbital (FMO), hyperpolarizabilities, dipole moments µ, the density of states, electrostatic potential, and global reactivity descriptors have been evaluated. Non-covalent interactions, isosurface, and infrared studies have been performed to assess the nature of interactions, as well as vibrational frequencies of BN surface and doped molecular complexes (BN@Nd1-BN@Nd5). Compared to the BN surface, the electron transport characteristics of doped compounds were significantly improved by lowering the bandgap energies E g  from 6.84 to 0.75 eV and raising the maximum absorption λ max , from 183.25 to 1957.23 nm. The BN@Nd5 demonstrates a considerable increase in linear polarizability α o (477.35 au) and first hyperpolarizability β o (85771.13 au) because of lower excitations energies as compared to the BN surface (α o  = 142.82, and β o= 0.28.TD-DFT computations revealed that all the compounds performed much better regarding vertical ionization potential, UV–vis absorption, HOMO-LUMO, and interaction energies. They can be helpful to NLO materials in suitable compounds, particularly BN@Nd5. BN doping has been observed to be beneficial for constructing potential nanoscale equipment by concentrating on the symphony among tiny Nd atoms and BN and their influences on NLO components.
ISSN:1574-1443
1574-1451
DOI:10.1007/s10904-023-02712-x