دورية أكاديمية
Realizing the effect of s-block metals on a charge transfer crystal of indol-2-one for enhanced NLO responses with efficient energetic offsets.
العنوان: | Realizing the effect of s-block metals on a charge transfer crystal of indol-2-one for enhanced NLO responses with efficient energetic offsets. |
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المؤلفون: | Hassan AU; Lu'nan Research Institute of Beijing Institute of Technology, 888 Zhengtai Road, Tengzhou, 277599, People's Republic of China. Hassanabrar2016@gmail.com.; School of Materials Science and Engineering, Beijing Institute of Technology, Beijing, 100081, People's Republic of China. Hassanabrar2016@gmail.com., Sumrra SH; Department of Chemistry, University of Gujrat, Gujrat, 50700, Punjab, Pakistan. sajjadchemist@uog.edu.pk., Mohyuddin A; Department of Chemistry, School of Science, University of Management and Technology, Lahore, 54770, Pakistan., Nkungli NK; Department of Chemistry, Faculty of Science, The University of Bamenda, P.O. Box 39, Bambili, Bamenda, Cameroon., Alhokbany N; Department of Chemistry, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia. |
المصدر: | Journal of molecular modeling [J Mol Model] 2024 Apr 06; Vol. 30 (5), pp. 126. Date of Electronic Publication: 2024 Apr 06. |
نوع المنشور: | Journal Article |
اللغة: | English |
بيانات الدورية: | Publisher: Springer Country of Publication: Germany NLM ID: 9806569 Publication Model: Electronic Cited Medium: Internet ISSN: 0948-5023 (Electronic) Linking ISSN: 09485023 NLM ISO Abbreviation: J Mol Model Subsets: PubMed not MEDLINE; MEDLINE |
أسماء مطبوعة: | Original Publication: Berlin : Springer, c1996- |
مستخلص: | Context: Due to their unique photophysical properties, organic charge transfer crystals are becoming promising materials for next-generation optoelectronic devices. This research paper explores the impact of s-block metals on a charge transfer crystal of indol-2-one for enhanced nonlinear optical (NLO) responses with efficient energetic offsets. The study reveals that alkali metals can enhance NLO performance due to their free electrons. Method: The Perdew-Burke-Ernzerhof functional of DFT with dispersion correction (D3) was used, and the λ (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.) |
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فهرسة مساهمة: | Keywords: Alkali metals; DFT; NBO; NLO; Softness |
تواريخ الأحداث: | Date Created: 20240406 Latest Revision: 20240510 |
رمز التحديث: | 20240510 |
DOI: | 10.1007/s00894-024-05923-2 |
PMID: | 38581440 |
قاعدة البيانات: | MEDLINE |
تدمد: | 0948-5023 |
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DOI: | 10.1007/s00894-024-05923-2 |