Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study

The influence of first-row transition metals on structural, electronic, and nonlinear optical (NLO) properties of aluminum phosphide (Al12P12) inorganic fullerene is investigated through DFT methods. The designed M@Al12P12 composites are thermodynamically quite stable. Frontier orbital analysis revealed that HOMO-LUMO energy gap of Al12P12 nanocluster is fairly reduced in the presence of transition metals which is mainly attributed to the formation of new high HOMO energy levels due to excess electrons. Based on the NBO analysis, the charge is transferred from transition metal to the Al12P12 nanocluster. The calculated polarizability (alpha(0)) and the first hyperpolarizability (beta(0)) values indicated that nonlinear optical response is remarkably enhanced under the influence of first-row transition metals. These M@Al12P12 composites possess giant first hyperpolarizabilities in the range of 3.1 x 10(2)-5.9 x 10(6) au. This study may provide valuable insights for the designing of new highperformance materials for optoelectronic devices.

Automated summary

The study explores the influence of first-row transition metals on the structural, electronic, and nonlinear optical properties of aluminum phosphide inorganic fullerene. It reveals that the presence of transition metals results in a significant reduction of the HOMO-LUMO energy gap and enhanced nonlinear optical response in Al12P12. Charge transfer and the formation of new energy levels contribute to the improved nonlinear optical properties.