Enhancement of second-order nonlinear optical response in boron nitride nanocone: Li-doped effect

Increasing response: Density functional theory shows that doping Li atom into boron nitride nanocone (BNNC) (see picture) can lead to a substantial increase of the first hyperpolarizability. The enhancement of the first hyperpolarizability is due to the large electron transfer from BNNC moiety to Li atom and the small difference in transition energies between the ground and the crucial excited states.