Significant nonlinear optical response of alkaline earth metals doped beryllium and magnesium oxide nanocages

The electronic and non-linear optical (NLO) properties of alkaline earth metals (Be, Mg, Ca) doped Be12O12 and Mg12O12 nanocages were investigated. For each nanocage, both endo-as well as exo-hedral doping of alkaline earth metals were studied. Interaction energies and geometric parameters were calc...

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Bibliographic Details
Published in:Materials chemistry and physics 2020-02, Vol.242, p.122507, Article 122507
Main Authors: Kosar, Naveen, Gul, Saman, Ayub, Khurshid, Bahader, Ali, Gilani, Mazhar Amjad, Arshad, Muhammad, Mahmood, Tariq
Format: Article
Language:English
Subjects:
Alkaline earth metals
Beryllium oxide
Calcium
Density functional theory
Doping
Earth
Energy gap
First hyperpolarizability
Magnesium oxide
Molecular orbitals
Nonlinear optics
Nonlinear response
Optical properties
Oxide nanocage
Structural stability
Superconductors (materials)
Two-level model
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Summary:The electronic and non-linear optical (NLO) properties of alkaline earth metals (Be, Mg, Ca) doped Be12O12 and Mg12O12 nanocages were investigated. For each nanocage, both endo-as well as exo-hedral doping of alkaline earth metals were studied. Interaction energies and geometric parameters were calculated to understand the stability and structure of Be12O12 and Mg12O12 nanocages. Exohedral doping was favored (exothermic) over the endohedral (endothermic) doping, as reflected by counterpoise corrected energy values. The HOMO-LUMO gaps were effectively lowered for all doped Be12O12 and Mg12O12 nanocages. The first hyperpolarizability was significantly enhanced (compared to pure nanocage) by alkaline earth metals doping on Be12O12 and Mg12O12 nanocages. The maximum value of hyperpolarizability (4.72 × 104 au) was observed for calcium encapsulated Mg12O12 (endo-Ca@Mg12O12) nanocage. Two-level model was used to rationalize the trend of first hyperpolarizability (βo) values. Βvec. of all the complexes was in good agreement with the βo. [Display omitted] •Alkaline earth metals doped BeO and MgO nanocages are studied theoretically for the first time.•Exohedral and endohedral configurations are investigated for electronic and NLO properties.•HOMO-LUMO gap of doped systems is decreased significantly.•First Hyperpolarizability (βo), Two level model and βvec. values corroborated nicely.
ISSN:0254-0584
1879-3312
DOI:10.1016/j.matchemphys.2019.122507