Abstract
In this study, structural, electronic and thermal properties of important polymers such as Perylene (PER), Polypyrrole (PPy) and Polyvinyl alcohol (PVA) commonly used in the production of metal-polymer-semiconductor (MPS) type Schottky Barrier Diodes (SBDs) were determined. Since the opto-electronic properties of the materials depend on the electronic band gap, the High Occupied Molecular Orbital (HOMO) and Low Unoccupied Molecular Orbital (LUMO) energies for the polymeric structures and the gap between of energy levels were calculated. In addition, entropy, heat capacity and total thermal energy values were calculated over a wide temperature range and it was determined how thermochemical properties of polymers were affected with temperature. The obtained results showed that while PER has a planar structure, PPy and PVA has a non-planar structure. PER also has the highest chemical reactivity among the polymers examined with large band gap calculated as 3.03 eV. In addition, thermochemical parameters of all polymers increase with increasing temperature almost as linearly.
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