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Fused Heterocyclic Aromatics as Potential Organic Semiconductors: a Theoretical Study

Published online by Cambridge University Press:  01 February 2011

Faleh Al Tal ,
Phuong-T T. Pham ,
Mariam Ali Al-Maadeed  and
Mamoun M. Bader
Faleh Al Tal
Affiliation:
falehaltal@yahoo.com, Qatar University, Department of Electrical Engineering, Doha, N/A, Qatar
Phuong-T T. Pham
Affiliation:
ptp2@psu.edu, Pennsylvania State University Worthington Scranton, Department of Chemistry, Dunmore, PA, 18512, United States
Mariam Ali Al-Maadeed
Affiliation:
m.alali@qu.edu.qa, Qatar University, Department of Mathematics and Physics, Doha, N/A, Qatar
Mamoun M. Bader
Affiliation:
mmb11@psu.edu, Pennsylvania State University, Chemistry, 76 Univeristy Drive, Hazleton, PA, 18202, United States
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Abstract

We report herein the results of density functional theory calculations of the geometric and electronic structure for a series of fused heterocyclic compounds.These molecules were compared with the corresponding carbocyclic oligoacenes, which are currently being experimentally investigated for use as organic semiconductors.The impact of various structural modifications on this class of compounds on the calculated structures is examined.The results of our calculations reveal that such materials hold exceptional promise as organic semiconductors.

Keywords

electrical propertiesorganicchemical substitution

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