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Abstract
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Article Information:
A Quantum Chemical Study on Polythiophenes Derivatives as Donor Materials in Bulk-heterojunction Polymer Solar Cell
Bushra Mohamed Omer and Ahmed Khogali
Corresponding Author: Bushra Mohamed Omer
Submitted: March 10, 2012
Accepted: March 30, 2012
Published: October 01, 2012 |
Abstract:
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For the optimum design of the donor and acceptor materials in polymer solar cells, it is very
important to do a theoretical calculation for the energy levels and energy gaps. In this work we used the semiempirical
method Austin Model1 (AM1) to investigate the Higher Occupied Molecular Orbital (HOMO) and
Lower Unoccupied Molecular Orbital (LUMO) of polythiophenes derivatives/fullerenes combination (bulk
heterojunction polymer solar cells). The overestimation on the HOMO and LUMO values was corrected by
using experimental data from literature as criteria of correctness. Using our correction method, a reasonable
linear relationship between the computed energy band gaps of polythiophenes derivatives and the experimental
band gaps were found. The corrected HOMO and LUMO energies of polythiophenes derivatives match well
with the experimental one. This method can serve as a road map inorder to design and synthesis appropriate
combination of polythiophenes derivatives/fullerenes for bulk heterojunction solar cells.
Key words: Austin Model 1, Conjugated polymers, Polymer solar cells, Quantum chemical methods, , ,
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Cite this Reference:
Bushra Mohamed Omer and Ahmed Khogali, . A Quantum Chemical Study on Polythiophenes Derivatives as Donor Materials in Bulk-heterojunction Polymer Solar Cell . Research Journal of Applied Sciences, Engineering and Technology, (19): 3768-3774.
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ISSN (Online): 2040-7467
ISSN (Print): 2040-7459 |
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