Investigation of physical and chemical properties of anthra[2,3-B;6, 7-B']dithiophene organic material

The anthradithiophene (ADT) derivative has demonstrated to be a number one in the realm of compact molecule semiconductors (MSs) and is used with various molecules for various electronic applications such as organic photovoltaics (OPVs) and organic field-effect transistors (OFETs). In this study, the theoretical molecular structure of ADT molecule was implemented by using the Gaussian 09W software program. For the theoretical computations, the ADT was optimized by HF and DFT with some basis sets and both methods are most important in quantum mechanical (QM). These two theories are utilized in many areas such as chemistry, physics and materials science to investigate the electronic structure of many body system (MBS). The HF theory is utilized the wave function to describe the energy of molecule, but the DFT is utilized the electron density to describe the energy of molecule. But for all computation, DFT was used since HF theory is not suitable for optimizing this ADT molecule. The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were utilized for obtaining band-gap energy. In addition, the electronic potential map (EPM) was indicated and illustrated in detail. After that, the FTIR spectroscopy was demonstrated and showed the important part that did not occur absorption. Next, the UV-Vis spectroscopy was illustrated and this was utilized for determining the correct transition type. On the other hand, experimental FTIR and UV-Vis spectroscopy properties of ADT molecule were investigated in detail and experimental electronic, optical and optoelectronic parameters were obtained. The theoretical and experimental results obtained were compared.