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Oxadiazole based oligomers used in organic field-effect transistors
Modeling and DFT study of efficient oxadiazole based oligomers
Paperback
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Artikel-Nr:
9783659354847
Veröffentl:
2013
Einband:
Paperback
Erscheinungsdatum:
04.03.2013
Seiten:
84
Autor:
Ahmad Irfan
Gewicht:
143 g
Format:
220x150x6 mm
Sprache:
Englisch
Beschreibung:
Dr. Ahmad Irfan was born in Pakistan. He got PhD degree from China. He is AP in King Khalid University, Saudi Arabia. He is working on synthesis, characterization, applications and quantum chemical investigations of advanced functional materials, nanomaterials and drug design . He published a series of papers and is author of a number of books.
Organic molecules are the proficient materials which have been used in Organic field effect transistors and organic thin film transistors. Among the extensive range of ET materials reported in the literatures, the materials based on oxadiazole were supposed to be among the most effective ones. This book deals with Density Functional Theory (DFT) which is well suited to explore the properties of the conjugated -electron systems. We report the ground-state geometry optimizations of newly designed oxadiazole based oligomers using the DFT method with B3LYP functional and 6-31G basis set. The relevant absorption spectra computed at the TD-B3LYP/6-31G level of theory. The electronic, photophysical and charge transfer properties have been discussed in detail. The effect of electron deactivating group at different positions has been investigated and discussed.