Enhancement the electronic and optical properties for the dye Disperse Orange 13 and using in the solar cell device

Disperse Orange 13 (DO13) is from the Azo dye group, its double azo class. It has a good photo-thermal stability dissolvability and easy preparation so that can be used in optoelectronic applications. In this study, three new dye structures group were designed by adding molecular of thiadiazol, thiophene and oxadiazole to DO13 molecular structure, respectively, to enhance the optical and electronic properties of disperse orange 13 azo dye. This study involves investigation and calculation of the optical and electronic properties. energy band gaps, absorption spectrum as a function to wavelengths, frontier orbital (the highest and lowest molecular; the first is occupied and the second is unoccupied orbital), maximum energy, Fermi energy levels, work functions are studied based on the first concepts of the density functional theory (DFT) calculations. The study results show an enhancement on optical and electronic properties of DO13 dye. Where the λ maximum values ranged from 454.670 to 496.760 nm, these values are within the visible light region, the absorption increasing from 0.693 for DO13 to 1.288 for DO13-3thiophene. According to all characteristics shown in the study, the new dyes group may be considered a promise material for solar cell applications.