First-principles Study On CuSCN

Cu SCN- a wide bandgap semiconductor- shows high optical conductivity and high transparency, thus making it an ideal candidate for transparent electronics. Especially in dye-sensitized heterojunction(DSH) and thin solar absorption(ETA) solar cells it has been widely used. Cu SCN is inexpensive and can be processed easily, so it can be used for bottom materials, fruit coatings, measuring trace elements, and ascorbic acids.In this paper, we have calculated density of states, band structures and optical properties of hexagonal β-phase and orthorhombic α-phase Cu SCN using WIEN2 K and CASTEP based on the density functional theory. We have analyzed the influences of relaxation on the properties of hexagonal β-phase and orthorhombic α-phase Cu SCN, and compared the results with experimental datas. The main work the following:Firstly, this paper has expounded the background, status and application prospect of Cu SCN briefly. In addition, the research purpose and meaning have been presented based on the research status.Secondly, we have optimized hexagonal β-phase and orthorhombic α-phase Cu SCN based on the first principle, and studied the impacts of relaxation on their properties such as density of states, band structures and optical properties. In addition, the results have been compared with experimental datas. The accuracy of exchange-correlation potential m BJ used for calculating bandgap of Cu SCN has been analyzed.Finally, we have studied the differences of the natures such as band structure, UV light absorption and optical conduction between hexagonal β-phase and orthorhombic α-phase Cu SCN. In addition, the differences in xx and zz directions of optical properties of Cu SCN have been studied. We have analyzed the advantages of hexagonal β-phase Cu SCN compared with orthorhombic α-phase Cu SCN in applications such as solar cells and UV detectors, and pointed out the scope of application of them in theory.