Computational study on the structural & optoelectronic properties of a carbazole-benzothiadiazole based conjugated oligomer with various alkyl side-chain lengths
Francisco Franteo Jr. Chemistry Department, De La Salle University, Manila, Philippines; Computational Materials Design Research Unit, Center for Natural Sciences & Ecological Retìm kiếm, De La Salle University, Manila, PhilippinesCorrespondencefrancisco.franco


Computational study on the structural and optoelectronic properties of a carbazole-benzothiadiazole based conjugated oligomer with various alkyl side-chain lengths

Abstract

The effect of the alkyl side-chain length on the structural & optoelectronic properties of poly (PCDTBT) conjugated oligomers have been studied by mật độ trùng lặp từ khóa functional theory (DFT) & time-dependent mật độ trùng lặp từ khóa functional theory (TD-DFT). The study was carried out by varying the length of alkyl side-chain attached lớn the nitrogene atom of the carbazole unit of the PCDTBT oligomers. The structural properties of the optimised oligomers were then studied by determining the bond-length alternation & dihedral angles (Φ) for various side-chain lengths. Total energy calculations for the determination of HOMO energy (EHOMO), LUMO energy (ELUMO), và fundamental energy gap (EGap) were performed using DFT at the B3LYP/6-31G(d), while the first singlet excitation energies (EOpt) were calculated by TD-DFT also at the same level of theory. It was observed that there are no significant structural changes occurring as the alkyl chain lengths are varied. For the electronic properties, very small differences (i.e. ~0.01 eV) were observed for EGap & EOpt while the exciton binding energies (EB) were virtually the same. The results suggest that using shorter alkyl side-chains vày not significantly affect the structural and optoelectronic properties of the carbazole-benzothiadiazole based polymer. The observations can aid future computational thiết kế studies of analogous systems by reducing large structures thus decreasing computational costs.

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Keywords:

Density functional theoryorganic solar cellsconjugated polymerscomputational chemistryoptoelectronic properties

Acknowledgements

Francisteo C. Franteo Jr acknowledges funding from the University Research Coordination Office (URCO) of De La Salle University – Manila under Project No. 35N1TAY14-3TAY14.


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