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Novel low-band-gap copolymer oligomers are proposed on the basis of densityfunctional theory (DFT) quantum chemical calculations of photophysicalproperties. These molecules have an electron donor-accepter (D-A) architectureinvolving poly(3-hexylthiophene-2,5-diyl) (P3HT) as D units and furan, aniline,or hydroquinone as A units. Structural parameters, electronic properties,highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital(LUMO) gaps and molecular orbital densities are predicted. The charge transferprocess between the D unit and the A unit one is supported by analyzing theoptical absorption spectra of the compounds and the localization of the HOMOand LUMO.

Density-Functional Theory Study of the Optoelectronic Properties of {\pi}-Conjugated Copolymers for Organic Light-Emitting Diodes