Computational study of 2N-atom functionalized corannulene by alkali metals doping: Towards the development of highly efficient nonlinear optical materials

Fabrication of stable novel nonlinear optical (NLO) materials is tremendously demanding owing to their ubiquitous optoelectronic applications. For meeting the briskly expanding demands of novel NLO materials, herein we made an attempt to design alkali metals (Li, Na and K) doped 2N-atoms functionalized corannulene (C18N2H10) complexes. Geometric, thermodynamics, electronics and NLO properties of newly designed complexes are explored by using density functional theory (DFT) method. The computational results revealed that doped complexes exhibit excellent thermodynamic stabilities with binding energy of −28.57 kcalmol-1. The HOMO-LUMO (EH-L) energy gap is narrowed considerably and the smallest EH-L gap is executed 1.01 eV. Time-dependent density functional theory (TD-DFT) calculations demonstrate that these complexes are transparent in the ultra violet (UV) region. Natural bond orbitals (NBOs), total density of state (TDOS) and partial density of state (PDOS) and non-covalent interaction (NCI) analyses are performed to confirm the charge transfer, the participation of different fragments and type of the interaction respectively. The highest first hyperpolarizability of 4.84 × 104 au is computed for IV-ex isomer of series Na@2N-Cor. These fascinating results will attract the high research interest of equally theoretical as well as experimental researchers for developing high performance NLO materials.