A Quantum Chemical Study on Polythiophenes Derivatives as Donor Materials in Bulk-heterojunction Polymer Solar Cell

Bushra Mohamed Omer ； Ahmed Khogali

《Research Journal of Applied Sciences, Engineering and Technology》 4卷19期 (2012/10) Pp. 3768-3774

並列摘要

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.

並列關鍵字

Austin Model 1 ； Conjugated polymers ； Polymer solar cells ； Quantum chemical methods