Exploring the Bicorannulenyl Surface for Alkali Metal Doping: Towards a New NLO Material

Abstract Recent years have seen a rise in the importance of designing materials with large nonlinear optical (NLO) responses. Different compounds having large nonlinear optical responses are being extensively studied for their boundless applications in this field. Contributing to this, we are presenting here an attempt to design novel nonlinear optical materials. In this study, alkali metal‐doped bicorannulenyl (C 40 H 38 ) compounds (Li@Bicora, Na@Bicora, and K@Bicora) are designed and computationally investigated by using DFT calculations. Thermodynamic stabilities of all complexes are evident from their binding energies. A prodigious first hyperpolarizability value is observed after doping the bicorannulenyl with alkali metals. A significantly enhanced hyperpolarizability value ( β o = 2.68×10 6 au) is shown by isomer VII of K@Bicora. Other analyses, such as TDOS and PDOS, NBO, QTAIM and NCI, are also performed to investigate the contributions of various systems, charge transfer, and modes of interaction. Absorption analysis has confirmed the transparency in the UV region. This theoretical insight into NLO material‘s prodigious NLO response will serve as a springboard for novel ideas in this area.