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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 |
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Main Authors: | , , , , , , , , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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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. |
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ISSN: | 1574-1443 1574-1451 |
DOI: | 10.1007/s10904-023-02712-x |