Experimental and theoretical studies of CuInS_2 thin films for photovoltaic applications

摘要

CuInS_2 thin films were synthesized by spray pyrolysis. The films were characterized using X-ray diffraction, Raman spectroscopy, and spectrophotometer (UV-Vis). The structural studies reveal that CuInS_2 thin films are of chalcopyrite phase. The complex dielectric constants (ε_r and ε_i), the refractive index (n), extinction coefficient (k), absorption coefficient (α), gap energy (E_g), and the optical conductivity (σ) were calculated. The obtained results are suitable for photovoltaic applications. To confirm our experimental results, a series of Ab initio calculations was performed. The generalized gradient approximation and the mBJ potential for the exchange-correlation potential have been used to calculate the band structure, density of states, charge density, and optical properties of CuInS_2.