Abstract
A new copolymer has been studied, which is formed by Poly(2-methoxy-5-(2-ethyl-hexyloxy)-1,4-phenylene-vinylene) (MEH-PPV) and poly(3-hexylthiophene) (P3HT). The choice of these π-conjugated polymers was based on their semiconductor characters and their great applicability in electronic organic devices. The structure and vibrational and optoelectronic properties were simulated by calculations based on DFT, TD-DFT, and ZINDO. This material shows original and unique properties compared to the basic homopolymers. Thus, the obtained results reveal that this copolymer can be mixed with the (6,6)-phenyl C61 butyric acid methyl ester (PCBM) to give existence to a new composite that can be used as an active layer for an organic solar cell.
Highlights
The optoelectronic devices have been tremendously studied in order to upgrade and develop their properties
Conjugated polymers are considered as one of the most successful and promising materials to be used as active layers in organic optoelectronic devices, such as in organic light-emitting diodes (OLEDs) and organic solar cells (OSCs) [2,3,4]
The choice of conformer can be verified by the maximum absorption given by TD-density functional theory (DFT)/CAM-B3LYP/6-31G (d, p) methods and ZINDO, comparing them to the experimental
Summary
The optoelectronic devices have been tremendously studied in order to upgrade and develop their properties. The choice of these polymers is based on their close optoelectronic properties and their conductor characters, where their electrical conductivities are equal to 8.8 × 10−8 S/m and 3.1 × 10−5 S/cm, respectively, for MEH-PPV [5] and P3HT [6] These two polymers are the most tested in organic electronics. The new copolymer MEH-PPV-P3HT has not been synthesized, so our strategy is to study the properties derived from the combination of MEH-PPV and P3HT and to deeply describe their optoelectronic properties In this way, this study can be helpful to better understand the relationship between the structure and the properties of the results copolymer and their application as an active layer of solar cells. For more insights into the effects of the coupling on the conformational, optoelectronic, and vibrational parameters, the modeling of these polymers should be carried out
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