Electronic structure, optical properties and high thermoelectric figure of merit in iron phthalocyanine polymer: FP-LAPW comparative studies

Abstract

The comparative study of optoelectronic and thermoelectric properties of Iron phthalocyanine polymer, FePc, has been performed using the full-potential linearized augmented plane wave (FP-LAPW) method. The results show that the band gap of FePc is 2.039 eV with two deep trap bands. Optical spectra such as the real and imaginary parts of the dielectric function, reflectivity, electron energy loss spectroscopy, refractive index, extinction, and absorption coefficients are calculated and the main peaks are compared with the available experimental data. Calculated optical spectra are in good agreement with the experimental data of diethylamine and triethylamine polymers. The maximum values of 2190.2 μVK−1 and 1.02 are obtained for the Seebeck coefficient and the figure of merit ZT at 300 K for the chemical potentials near the Fermi level, respectively. The results show that FePc polymer is a good candidate for optoelectronic device applications.