Abstract
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.
Graphical abstract