Alkali metals doped cycloparaphenylene nanohoops: promising nonlinear optical materials with enhanced performance
In the ongoing pursuit of novel and efficient NLO materials, the potential of alkali metal-doped 6cycloparaphenylene (6CPP) and methylene bridged 6 cycloparaphenylene (MB6CPP) nanohoops as excellent NLO candidates has been explored. The geometric, electronic, linear, and nonlinear optical properties...
| Main Authors: | , , , , , , , |
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| Format: | Article |
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Elsevier
2023
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| _version_ | 1811137765797003264 |
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| author | Rasul, Ruqiya Mahmood, Tariq Ayub, Khurshid Joya, Khurram Saleem Anwar, Farooq Saari, Nazamid Nawaz, R. Gilani, Mazhar Amjad |
| author_facet | Rasul, Ruqiya Mahmood, Tariq Ayub, Khurshid Joya, Khurram Saleem Anwar, Farooq Saari, Nazamid Nawaz, R. Gilani, Mazhar Amjad |
| author_sort | Rasul, Ruqiya |
| collection | UPM |
| description | In the ongoing pursuit of novel and efficient NLO materials, the potential of alkali metal-doped 6cycloparaphenylene (6CPP) and methylene bridged 6 cycloparaphenylene (MB6CPP) nanohoops as excellent NLO candidates has been explored. The geometric, electronic, linear, and nonlinear optical properties of designed systems have been investigated theoretically. All the nanohoops demonstrated thermodynamic stability, with remarkable interaction energies reaching up to ˆ’1.39 eV (ˆ’0.0511 au). Notably, the introduction of alkali metals led to a significant reduction in the HOMO-LUMO energy gaps, with values as low as 2.92 eV, compared to 6.80 eV and 6.06 eV for undoped 6CPP and MB6CPP, respectively. Moreover, the alkali metal-doped nanohoops exhibited exceptional NLO response, with the K@r6-6CPP complex achieving the highest first hyperpolarizability of 56,221.7 — 10ˆ’30 esu. Additionally, the frequency-dependent first hyperpolarizability values are also computed at two commonly used wavelengths of 1550 nm and 1907 nm, respectively. These findings highlight the potential of designed nanohoops as promising candidates for advanced NLO materials with high-tech applications. |
| first_indexed | 2024-09-25T03:39:30Z |
| format | Article |
| id | upm.eprints-106480 |
| institution | Universiti Putra Malaysia |
| last_indexed | 2024-09-25T03:39:30Z |
| publishDate | 2023 |
| publisher | Elsevier |
| record_format | dspace |
| spelling | upm.eprints-1064802024-08-12T06:51:06Z http://psasir.upm.edu.my/id/eprint/106480/ Alkali metals doped cycloparaphenylene nanohoops: promising nonlinear optical materials with enhanced performance Rasul, Ruqiya Mahmood, Tariq Ayub, Khurshid Joya, Khurram Saleem Anwar, Farooq Saari, Nazamid Nawaz, R. Gilani, Mazhar Amjad In the ongoing pursuit of novel and efficient NLO materials, the potential of alkali metal-doped 6cycloparaphenylene (6CPP) and methylene bridged 6 cycloparaphenylene (MB6CPP) nanohoops as excellent NLO candidates has been explored. The geometric, electronic, linear, and nonlinear optical properties of designed systems have been investigated theoretically. All the nanohoops demonstrated thermodynamic stability, with remarkable interaction energies reaching up to ˆ’1.39 eV (ˆ’0.0511 au). Notably, the introduction of alkali metals led to a significant reduction in the HOMO-LUMO energy gaps, with values as low as 2.92 eV, compared to 6.80 eV and 6.06 eV for undoped 6CPP and MB6CPP, respectively. Moreover, the alkali metal-doped nanohoops exhibited exceptional NLO response, with the K@r6-6CPP complex achieving the highest first hyperpolarizability of 56,221.7 — 10ˆ’30 esu. Additionally, the frequency-dependent first hyperpolarizability values are also computed at two commonly used wavelengths of 1550 nm and 1907 nm, respectively. These findings highlight the potential of designed nanohoops as promising candidates for advanced NLO materials with high-tech applications. Elsevier 2023 Article PeerReviewed Rasul, Ruqiya and Mahmood, Tariq and Ayub, Khurshid and Joya, Khurram Saleem and Anwar, Farooq and Saari, Nazamid and Nawaz, R. and Gilani, Mazhar Amjad (2023) Alkali metals doped cycloparaphenylene nanohoops: promising nonlinear optical materials with enhanced performance. Heliyon, 9 (11). pp. 1-21. ISSN 2405-8440 https://linkinghub.elsevier.com/retrieve/pii/S2405844023087169 10.1016/j.heliyon.2023.e21508 |
| spellingShingle | Rasul, Ruqiya Mahmood, Tariq Ayub, Khurshid Joya, Khurram Saleem Anwar, Farooq Saari, Nazamid Nawaz, R. Gilani, Mazhar Amjad Alkali metals doped cycloparaphenylene nanohoops: promising nonlinear optical materials with enhanced performance |
| title | Alkali metals doped cycloparaphenylene nanohoops: promising nonlinear optical materials with enhanced performance |
| title_full | Alkali metals doped cycloparaphenylene nanohoops: promising nonlinear optical materials with enhanced performance |
| title_fullStr | Alkali metals doped cycloparaphenylene nanohoops: promising nonlinear optical materials with enhanced performance |
| title_full_unstemmed | Alkali metals doped cycloparaphenylene nanohoops: promising nonlinear optical materials with enhanced performance |
| title_short | Alkali metals doped cycloparaphenylene nanohoops: promising nonlinear optical materials with enhanced performance |
| title_sort | alkali metals doped cycloparaphenylene nanohoops promising nonlinear optical materials with enhanced performance |
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