Size-, electric-field-, and frequency-dependent third-order nonlinear optical properties of hydrogenated silicon nanoclusters.
We investigated the electronic properties and second hyperpolarizabilities of hydrogenated silicon nanoclusters (H-SiNCs) by using the density functional theory method. The effects of cluster size, external electric field and incident frequency on the second hyperpolarizability were also examined, respectively. We found that small H-SiNCs exhibit large second hyperpolarizability. With the increase of the number of silicon atoms in H-SiNCs, the frontier molecular orbital energy gap decreases, attributed to the enhancement of the second hyperpolarizability. Interestingly, we also found the electric-field-induced gigantic enhancement of the second hyperpolarizability for H-SiNCs due to the change of electron density distributions. In addition, our results demonstrate a significant dependence on the frequency of incident light.
Department of Physics, China University of Mining and Technology, Xuzhou, 221116, China.
Haipeng
H
Li
Department of Physics, South University of Science and Technology of China, Shenzhen, 518055, China.
Hu
H
Xu
Department of Physics, China University of Mining and Technology, Xuzhou, 221116, China.
Xiaopeng
X
Shen
Department of Physics, China University of Mining and Technology, Xuzhou, 221116, China.
Kui
K
Han
Department of Physics, China University of Mining and Technology, Xuzhou, 221116, China.
Zetong
Z
Bi
Department of Physics, China University of Mining and Technology, Xuzhou, 221116, China.
Runfeng
R
Xu