A theoretical investigation on doping superalkali for triggering considerable nonlinear optical properties of Si12 C12 nanostructure
© 2017 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 38(2017), 18 vom: 05. Juli, Seite 1574-1582 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2017
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article cluster hyperpolarizability nonlinear optical semiconductor superalkali |
| Zusammenfassung: | © 2017 Wiley Periodicals, Inc. In this work, we designed a series of superalkali-doped Si12 C12 nanocage M3 OSi12 C12 (M = Li, Na, K) with donor-acceptor framework. Density functional theory calculations demonstrated that the HOMO-LUMO gap of the complexes conspicuously narrowed with increase of atomic number of the alkali metal, the value decreased from 5.452 eV of pure Si12 C12 nanocage to 3.750, 2.984, and 2.634 eV of Li3 O@Si12 C12 , Na3 O@Si12 C12 , and K3 O@Si12 C12 , respectively. This finding shows that the pristine Si12 C12 cluster could be transformed to n-type semiconductor by introduction of the superalkali M3 O. We also showed that the superalkali doping remarkably enhanced the first hyperpolarizability of Si12 C12 . Among the studied systems, K3 O@Si12 C12 not only has the narrowest gap but also has the strongest nonlinear optical (NLO) properties, its first hyperpolarizability reached as high as 21695 a.u. The striking results presented in this work will be beneficial for potential applications of the Si12 C12 -based nanostructure in the electronic nanodevices and high-performance NLO materials. © 2017 Wiley Periodicals, Inc |
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| Beschreibung: | Date Revised 20.11.2019 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.24796 |