An effective strategy for tuning nonlinear optical response of N-atom functionalized corannulene by alkali metals doping: First theoretical insight

Abstract

Nonlinear optical (NLO) materials are gaining immense scientific attention in recent years due to their applications in diverse domains. An attempt is made for the first time in this study to theoretically design alkali metals (Li, Na, and K) doped 1 N-functionalized corannulene molecules. DFT method is used to investigate their geometric, thermodynamic stability, electronic and NLO properties. The EH-L gap is significantly reduced upto1.17 eV for doped isomers. The highest calculated first hyperpolarizability of the designed complexes is found to be 4.84x104 au. NBO, NCI, TDOS and PDOS analyses are used to confirm the charge transfer, type of the interaction and the participation of different fragments, respectively. TD-DFT calculations show that these molecules are transparent in the UV region and almost all isomers show λmax in the visible region. This novel approach with comparatively higher static first hyperpolarizability values will open up new possibilities for both theoretical and experimental researchers to develop novel NLO materials.