Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness
Nonlinear optical (NLO) materials play a vital role in various technological domains, including optoelectronics and photonic devices. Designing NLO materials, particularly inorganic ones, that strike a compromise between nonlinear optical sensitivity and stability has always been a difficult task. I...
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| Format: | Article |
| Language: | English |
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Royal Society of Chemistry
2024
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| Online Access: | http://psasir.upm.edu.my/id/eprint/114605/ http://psasir.upm.edu.my/id/eprint/114605/1/114605.pdf |
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| author | Yaqoob, Junaid AlMohamadi, Hamad Khan, Asim Laeeq Yasin, Muhammad |
| author_facet | Yaqoob, Junaid AlMohamadi, Hamad Khan, Asim Laeeq Yasin, Muhammad |
| author_sort | Yaqoob, Junaid |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | Nonlinear optical (NLO) materials play a vital role in various technological domains, including optoelectronics and photonic devices. Designing NLO materials, particularly inorganic ones, that strike a compromise between nonlinear optical sensitivity and stability has always been a difficult task. In order to improve the stability and NLO responsiveness, we propose and examine alkali metal-doped boron carbide nanosheets (M@BCNs) in this study. Calculated interaction energies (Eint), which span from −65.5 to −94.9 kcal mol−1, show the stability of the M@BCN complexes. The first hyperpolarizability value has also increased, to a maximum of 3.11 × 105 au, indicating improved nonlinear optical characteristics. QTAIM (quantum theory of atoms in molecules) and NCI (non-covalent interactions) analyses demonstrate the validity of the interactions. According to NBO (natural bond orbital) analysis, the alkali metals gain almost +1 charge. Due to the low transition energies and considerable charge transfer between the alkali metals and nanosheet, the nonlinear optical response is significantly improved. The M@BCN complexes also show transparency in the ultraviolet region, with absorption maxima ranging from 917 to 2788 nm. This study proposes a viable approach for developing alkali metal-doped boron carbide nanosheets with improved NLO response and stability. |
| first_indexed | 2025-11-15T14:22:16Z |
| format | Article |
| id | upm-114605 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T14:22:16Z |
| publishDate | 2024 |
| publisher | Royal Society of Chemistry |
| recordtype | eprints |
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| spelling | upm-1146052025-01-21T00:36:33Z http://psasir.upm.edu.my/id/eprint/114605/ Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness Yaqoob, Junaid AlMohamadi, Hamad Khan, Asim Laeeq Yasin, Muhammad Nonlinear optical (NLO) materials play a vital role in various technological domains, including optoelectronics and photonic devices. Designing NLO materials, particularly inorganic ones, that strike a compromise between nonlinear optical sensitivity and stability has always been a difficult task. In order to improve the stability and NLO responsiveness, we propose and examine alkali metal-doped boron carbide nanosheets (M@BCNs) in this study. Calculated interaction energies (Eint), which span from −65.5 to −94.9 kcal mol−1, show the stability of the M@BCN complexes. The first hyperpolarizability value has also increased, to a maximum of 3.11 × 105 au, indicating improved nonlinear optical characteristics. QTAIM (quantum theory of atoms in molecules) and NCI (non-covalent interactions) analyses demonstrate the validity of the interactions. According to NBO (natural bond orbital) analysis, the alkali metals gain almost +1 charge. Due to the low transition energies and considerable charge transfer between the alkali metals and nanosheet, the nonlinear optical response is significantly improved. The M@BCN complexes also show transparency in the ultraviolet region, with absorption maxima ranging from 917 to 2788 nm. This study proposes a viable approach for developing alkali metal-doped boron carbide nanosheets with improved NLO response and stability. Royal Society of Chemistry 2024-09-30 Article PeerReviewed text en cc_by_nc_4 http://psasir.upm.edu.my/id/eprint/114605/1/114605.pdf Yaqoob, Junaid and AlMohamadi, Hamad and Khan, Asim Laeeq and Yasin, Muhammad (2024) Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness. RSC Advances, 14 (42). pp. 31021-31035. ISSN 2046-2069; eISSN: 2046-2069 https://pubs.rsc.org/en/content/articlelanding/2024/ra/d4ra03882g 10.1039/d4ra03882g |
| spellingShingle | Yaqoob, Junaid AlMohamadi, Hamad Khan, Asim Laeeq Yasin, Muhammad Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness |
| title | Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness |
| title_full | Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness |
| title_fullStr | Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness |
| title_full_unstemmed | Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness |
| title_short | Optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness |
| title_sort | optimal balance: alkali metal-doped boron carbide nanosheets achieve superior stability and nonlinear optical responsiveness |
| url | http://psasir.upm.edu.my/id/eprint/114605/ http://psasir.upm.edu.my/id/eprint/114605/ http://psasir.upm.edu.my/id/eprint/114605/ http://psasir.upm.edu.my/id/eprint/114605/1/114605.pdf |