Add time:08/26/2019         Source:sciencedirect.com

Continuous strides are made to realize molecular systems with exceptionally high nonlinear optical response. Here, we report alkali metal exohedrally doped phosphide nanocages as the excellent materials with remarkable nonlinear optical response. Density functional theory calculations have been performed for geometric, diffusion kinetics, electronic, linear and nonlinear optical properties of exohedral alkali metal doped aluminum phosphide and Boron phosphide (cas 12777-46-7) ([email protected]12P12 and [email protected]12P12) nanocages. All possible doping sites are evaluated for geometric, electronic, and nonlinear optical properties. The kinetic stabilities of the doped structures are evaluated through diffusion barriers. Adsorption energies revealed that all structures are thermodynamically very stable. Doping of alkali metal significantly influences the properties of nanocages. HOMO-LUMO (H-L) gap is reduced significantly whereas hyperpolarizability is increased several orders of magnitude. The dramatic change in HL gap is observed for [email protected]top-Al12P12 whereas maximum hyperpolarizability is calculated for [email protected]top-B12P12. The H-L gap of [email protected]top-Al12P12 is about 0.94 eV compared to 3.36 eV of pure AlP nanocage. Remarkably high hyperpolarizability of 7.9 × 105 au for [email protected]top-B12P12 is comparable to the highest reported hyperpolarizabilities in the literature. Furthermore, Al/Btop and Ptop doped nanocages show relatively higher hyperpolarizability values compared to other doped structures.

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