Determination of structural and optical properties of gold phthalocyanine thin films using density functional theory

We determined some optical and electrical properties of thin gold phthalocyanine films. Calculations were performed in the framework of density functional theory using the full potential linear augmented plane wave method. Studies on the density of states and band structure yielded a bandgap energy (Eg) of approximately 2 eV. Two trap energy levels were observed at 0.9 and 1.3 eV. Analysis of the dielectric function and electric loss function revealed a plasmon oscillation at 1.8 eV. In addition, we determined static refractive index values in the x, y and z directions of n0xx = 2.16, n0yy= 1.66 and n0zz = 2.07. The optical bandgap of gold phthalocyanine was estimated to be 0.97 eV. Calculations revealed strong absorption at 400-700 nm, which compares favorably with experimental results.