Spectroscopic, physicochemical characterizations and photonics applications on boron subphthalocyanine chloride as organic electronics

This work shows the structural, thermogravimetric, optical, and electrochemical properties of boron subphthalocyanine chloride (B-subPc-Cl) as organic electronic material. The Fullprof Suite program and Rietveld analysis were used to refine and index the crystal structure of B-subPc-Cl. The thermogravimetric analysis (TGA) and the differential thermogravimetric analysis (dTG) were used to study the kinetic thermogravimetric factors using the Horowitz-Metzger's and Coats-Redfern methods. The absorption spectra of B-subPc-Cl contain two strong absorption bands (Soret-like band and Q-like band). The oscillator strength and electrical dipole strength were estimated by using a Gaussian fitting of the molar absorptivity (epsilon molar) of the B-subPc-Cl. The HOMO-LUMO and the band gap of B-subPc-Cl were calculated by using cyclic voltammetry measurement. Details of the UV-Vis - NIR absorption spectra and optical band gap for B-subPc-Cl are also provided. Density-functional theory (DFT) method has been utilized to obtain geometrically optimized structure for the studied compound. The theoretical calculations agreed with the experimental results. The obtained results point out the prospects of B-subPc-Cl for the organic electronic applications.