Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene.

The present investigation highlights the two-dimensional design of several interesting superalkali-doped borophene derivatives for efficient nonlinear optics (NLO). The combination effects and resulting NLO responses of borophene (B 36 ) and superalkali units (Li 3 O) were evaluated by orienting superalkali clusters at various sites, such as the hub, rim, and bridge, around an B 36 molecule. The charge analysis was characterized by frontier and natural bond orbital analyses, a narrowed HOMO-LUMO bandgap and greater intramolecular charge transfers. Molecular electrostatic potential surfaces demonstrated enhanced optoelectronic features of these complexes that are viable due to Li 3 O adsorption. Singly doped and doubly doped complexes were considered, and their NLO properties were calculated. Bandgap energy was reduced approximately threefold when doped with two Li 3 O. As a considerably high figure of merit, first hyperpolarizability (β o ) values of up to five digits (including 10,611 au for complex A) prove that these systems can be utilized as promising candidates in various NLO applications.