Electronic structure and optical properties of resin

We used the density of functional theory (DFT) to study the electronic structure and density of states of resin by ab initio calculation. The results show the band gap of resin is 1.7 eV. The covalent bond is combined C/O atoms with H atoms. The O 2p orbital is the biggest effect near the Fermi level. The results of optical properties show the reflectivity is low, and the refractive index is 1.7 in visible light range. The highest absorption coefficient peak is in 490 nm and the value is 75,000.

Graphical abstractThe crystal structure of resin. The color of C, O and H is white, red and gray, respectively.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The electronic structure of resin is gotten by calculation firstly. ► The band gap of resin is 1.7 eV. ► The optical properties of resin are calculated by first principles.