دانلود مقاله با موضوع خواص فوتوفیزیکی مولکول های الکترولومینسانس بر اساس تیوفن
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موضوع به انگلیسی:Photophysical properties of electroluminescent molecules based on
thiophene and oxadiazole. Computational investigations
بخشی از متن:In this work, we use the DFT calculation to investigate the photophysical properties of three compound organic
light-emitting diodes. These new compounds based on thiophene, oxadiazole, and TPA, whose structure is
donor-π-acceptor (D-π-A). To investigate the relationship between the structures and properties optic of these
electroluminescent materials we optimize the ground state and the excited state to determine the relationship
between the geometrical and optical properties. The calculation of ionization potential and electronic affinity
shows that the D2 molecule has the lowest value of IP. Themolecule D2 has the highest value for λtotal. These results
showthat the electron transport capacity is less than the hole transport capacity. This calculation shows that
the compounds with PA structure own interesting characteristics in terms of IP, AE and reorganization energy.
Thus, that these compounds present the best performance for electroluminescence devices. The emi
