Lanthanum doped corannulenes with enhanced static and dynamic nonlinear optical properties: A first principle study

In this work, lanthanum doping on corannulene (C20H10) buckybowls has been explored for their geometrical, electronic and nonlinear optical (NLO) properties via DFT simulations. The interaction energies of −21.75 to −40.01 kcal/mol reflect that A-D complexes are thermodynamically stable. The HOMO-LUMO energy gaps of designed complexes are decreased significantly up to 48.92%. A maximum charge transfer of 1.452 |e| is observed for complex A as revealed by natural bond orbital analysis. Non-covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) analyses have confirmed the presence of various interactions in the complexes. The complexes are transparent in UV–Visible region and absorption maxima fall near infrared region (1123–2032 nm). The highest nonlinear optical response in terms of first hyperpolarizability value of 5.08 × 104 au is observed for complex C. The hyper-Rayleigh scattering (βHRS) and frequency dependent hyperpolarizability coefficients including electro-optical Pockel's effect and second harmonic generation are also computed theoretically. •Lanthanum doped corannulene (C20H10) complexes have been designed and investigated for better NLO response.•The interaction energy values (−21.75 to −40.01 kcal/mol) of A-D complexes reflected that the designed complexes are stable.•The nature of interactions and intermolecular charge transfer is studied by NCI, QTAIM and NBO analyses.•The designed complexes are transparent in UV–Visible region and have maximum absorption (1123–2032 nm) in infrared region.•The highest first hyperpolarizability up to 5.08 × 104 au has been obtained for complex C.