We have investigated the structural, electronical, optical and thermoelectric properties of Cobalt phthalocyanine polymer, CoPc, by using the full potential linearized augmented plane wave (FP-LAPW) method. The energy band structure of CoPc shows that this compound has an indirect band gap with two deep trap bands which have strong influence on the optical and thermoelectric properties. Achieved optical spectra are in close agreement with the experiment. Seebeck coefficient and dimensionless figure of merit are 1711.6 (μV/K) and 3.23, respectively. The results show that CoPc polymer can be used in the optical and thermoelectric devices.
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We thank Prof. Dr. P. Blaha and Prof. Dr. G. K. H. Madsen from Vienna University of Technology, Austria for help in the use of Wien2 k and BoltzTrap packages.
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Aliabad, H.A.R., Bashi, M. Cobalt phthalocyanine polymer for optoelectronic and thermoelectric applications. J Mater Sci: Mater Electron 30, 18720–18728 (2019). https://doi.org/10.1007/s10854-019-02225-9