In researching organic semiconductors, like all other synthetic fields, there is a need for a systemic approach of design for functionality. One of the most important characteristics is the energy gap between the HOMO (Highest Occupied Molecular Orbital) and the LUMO (Lowest Unoccupied Molecular Orbital). This characteristic can be theoretically calculated using sophisticated software. This energy gap can be verified by two different analytical techniques: Ultra-violet/Visual spectroscopy and cyclic voltammetry. Another important factor is the breakdown reaction of these molecules when exposed to air (oxygen) and light which can be studied with the aforementioned Ultra-Violet/Visual spectroscopy. The viability of some of the other calculable parameters can be empirically verified with X-ray diffraction. Through usage of these techniques we determined strong correlation with the band gap calculated from one specific computational operator (B3LYP-6-31G*) and the experimental data. The calculated gap energy was 2.1 eV for 4, 13 dichloropentacene, the UV/Vis absorbtion was 2.0493 eV, and the CV data was 2.000125 eV.
September 26, 2014
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