Absorption and Mid-IR SHG in Two-Dimensional Halogen and Hydrogen Saturated Silicene Series
2017-11-14T00:00:00Z (GMT) by
Developing nonlinear optical nanodevices compatible for the current silicon chip industry is of great interest. Modified silicene, with its single atomic silicon thickness, has become a rising material. Here, on the basis of first-principle calculations, two-dimensional halogen and hydrogen saturated silicene are proposed to be competing candidates for strong second-harmonic generation (SHG) material workings in the mid-IR range. The SHG coefficient is more than 10 times larger than KH<sub>2</sub>PO<sub>4</sub> (KDP) with high electron cloud deformability around halogen atoms. Also the Si–H absorption peak is within the range of 2102–2140 cm<sup>–1</sup> (4673–4757 nm), red-shifted compared to 3300 cm<sup>–1</sup> (3030 nm) of C–H in graphane. In addition, the two-dimensional material construction method can be extended to other novel two-dimensional single-element materials, including borophene, phosphorene, germanene, arsenene, antimonene, and bismuthene.