A theoretical perspective on strategies for modeling high performance nonlinear optical materials

Bano, Rehana and Asghar, Maria and Ayub, Khurshid and Mahmood, Tariq and Iqbal, Javed and Tabassum, Sobia and Zakaria, Rozalina and Gilani, Mazhar Amjad (2021) A theoretical perspective on strategies for modeling high performance nonlinear optical materials. Frontiers in Materials, 8. ISSN 2296-8016, DOI https://doi.org/10.3389/fmats.2021.783239.

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Nonlinear optical (NLO) materials have spanned a large area of science and technology owning to their potential applications in optoelectronics. The invention of the first Ruby laser has sparked a fresh interest in the area of nonlinear optics. The computational designing and experimental synthesis of organic and inorganic NLO materials with higher order nonlinearities come into vogue in the field of materials science. To date, several strategies including metal ligand framework, push pull mechanism, diradical character, and so on have been devised to enhance the NLO response of materials. In addition, introduction of diffuse excess electrons is an efficient approach to design noncentrosymmetric materials for nonlinear optics. The current review highlights a systematic array of different computational studies (covering the last decade of intensive research work) for the theoretical designing of NLO materials. In the present review, theoretical designing from the simplest NLO material to the complex alkali, alkaline earth, transition, and superalkali doped nanomaterials is summarized. The emergence of excess electrons strategy has played a pivotal role in enhancing the NLO properties especially hyperpolarizabilities. We expect that this review will provide a better understanding of the NLO responses of nanoclusters, paving the way for the advancement of hi-tech NLO materials to meet the real challenges in optoelectronics.

Item Type: Article
Funders: Higher Education Commission, Pakistan under HEC-NRPU project[7853]
Uncontrolled Keywords: nonlinear optical materials (NLO); fullerenes; hyperpolarizability; electrides; alkalides
Subjects: Q Science > QC Physics
Divisions: Faculty of Science
Depositing User: Ms Zaharah Ramly
Date Deposited: 22 Jul 2022 07:47
Last Modified: 22 Jul 2022 07:47
URI: http://eprints.um.edu.my/id/eprint/33875

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