Size-, electric- field-, and frequency-dependent third-order nonlinear optical properties of hydrogenated silicon nanoclusters

作者：Li, Haipeng^*; Xu, Hu; Shen, Xiaopeng; Han, Kui^*; Bi, Zetong; Xu, Runfeng

来源：Scientific Reports, 2016, 6(1): 28067.

DOI：10.1038/srep28067

• CHARGE-TRANSFER MOLECULES
• 1ST HYPERPOLARIZABILITIES
• PHOTOLUMINESCENCE
• ENHANCEMENT
• ANISOTROPY
• GAIN

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.

• 出版日期2016-6-16
• 单位中国矿业大学（北京）; 南方科技大学