Optical properties of Al-doped CuInSe2 from the first principle calculation

Two kinds of exchange–correlation functional GGA–PBE and HSE06 were used in the first principle method to calculate the complex dielectric function of CuInSe2 and CuAlSe2. Compared with experimental data, GGA–PBE functional cannot properly predict dielectric function, while calculated results by HSE06 quantitatively agree with experimental data. With HSE06 functional, optical properties of CuIn1−xAlxSe2 (x=0, 0.25, 0.5, 0.75 and 1) were calculated. As x increases from 0 to 1, within the solar spectrum, the real and the imaginary parts of the dielectric functions reduce, the static dielectric constant decreases from 7 to 5, the absorption coefficient and refractive indices decrease, while the optical band gap increases from 1.07 to 2.61eV.