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

چکیده مقاله

In this study, an attempt has been made to investigate alteration in electro-optical properties of bowl-shape B₃₆ 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 B₃₆ 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 (β₀) 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. © 2017, The Minerals, Metals & Materials Society.