Halojen Atomları ve Siyano Grubunun Hekzasen Molekülünün Optik, Elektronik ve Yük Transfer Özellikleri Üzerine Etkisinin İncelenmesi: Moleküler Dizayn Yöntemi, Yapı-Özellik İlişkisi.

In this study, the π-conjugated hexacene molecule was designed with different halogen atoms (Fluorine, Chlorine, Bromine), differently positioned cyano groups and its electronic, optical and charge transfer properties were investigated by time-dependent and time-independent Density Functional Theory (DFT). The substituent effect on the molecular geometry, reorganization energy, frontier orbitals, ionization potential (IP) and bond length alternation (BLA) depending on nötr and charged states, electronic affinity (EA) of the five molecules were investigated to establish the relationship between structures and properties .To gain a better understanding of the substituent effect on the charge transport property, the results of designed molecules were compared with hexacene and antracene molecules. The electron injection barrier of the new designed molecules is lower than hexacene molecule and have more effective hole charge transfer property which is comparable to that of antracene known as a good hole charge carrier. I belived that, new designed hexacene derivatives may be used as optoelectronic devices which could attract great attention in material sciences. [ABSTRACT FROM AUTHOR]