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Polaronic state of conducting oligomer as a new approach to design non-lieaner optical materials: A case study of oligofurans. | LitMetric

Polaronic state of conducting oligomer as a new approach to design non-lieaner optical materials: A case study of oligofurans.

Spectrochim Acta A Mol Biomol Spectrosc

Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad, KPK 22060, Pakistan. Electronic address:

Published: January 2024

AI Article Synopsis

  • - The research focuses on comparing the properties of neutral oligofurans and their polaron-based variants, particularly how polarons enhance their nonlinear optical (NLO) response and opto-electronic characteristics.
  • - Key findings reveal that polaron systems exhibit lower band gaps and altered electronic properties, such as ionization energy and chemical potential, compared to neutral oligofurans.
  • - Additionally, polaronic oligomers show significant improvements in nonlinear optical properties, with notable hyperpolarizabilities and potential applications in various technological fields, confirmed through techniques like electric field-induced second harmonic generation.

Article Abstract

The geometric, electronic and nonlinear optical properties of neutral and polaron based oligofurans are studied comparatively. We have reported the role of polaron to trigger the nonlinear optical response of oligofurans (nFu). The polaron based oligomers show excellent opto-electronic properties. The effect of polaron on nFu* chains is measured by electronic properties i.e (ionization energy, electron affinity, band gap) and global reactivity descriptors like softness, hardness and chemical potential than their neutral counterpart. An interesting trends of reactivity descriptors have been observed. Lower band gaps (E = 4.66 and 4.41 eV) are observed for polaronic systems as compared to their neutral counterpart. On the other hand, the TD-DFT study further demonstrated that, as the size of chain increases, the absorption maxima (λ) also increases with significant reduction in excitation energies (ΔE). Furthermore, the nonlinear optical response is confirmed through the linear polarizability (α), static first order hyperpolarizability (β) and dynamic (frequency denepndent) hyperpolarizability. Electric filed induced second harmonic generation (EFISHG) and electro-optic pockle effect (EOPE) at 532 nm and 1064 nm, commonly used lasers frequencies have also been employed. Our results showed that the maximum hyperpolarizabilities are observed for polaron based 7Fu* and 9Fu* i.e 1.3 × 10, and 3.1 × 10 au. This study concluded that these polaron based organic polymers (nFu*) are useful as an efficient NLO material with vast applications in different fields.

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Source
http://dx.doi.org/10.1016/j.saa.2023.123288DOI Listing

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