Li n @B36 (n=1, 2) Nanosheet with Remarkable Electro-Optical Properties: A DFT Study

In this study, an attempt has been made to investigate alteration in electro-optical properties of bowl-shape B-36 nanosheet due to interaction with one and two Li atoms. Our results reveal that the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap of B-36 nanosheet is decreased because of a high energy level which is formed under influence of interactions with Li atoms. Gigantic enhancement in the first hyperpolarizability (beta (0)) of the studied nanosheet up to 4920.62 au is indicated owing to the effect of Li adsorption. The result of the present study may be eventuating to design and fabrication of a nanosheet with tunable electro-optical properties.