Computational prediction of the properties of bis(ethynylthienyl)dialcoxynaphthalene‐based conjugated polymers for organic solar cell applications
María B. Camarada,
Felipe A. Angel,
Ignacio A. Jessop
Abstract:A series of homo‐ (P0) and copolymers (P1‐P5) based on the electron‐donor building‐block 2,2′‐(2,3‐bis(2‐ethylhexyloxy)naphthalene‐1,4‐diyl)bis(ethyne‐2,1‐diyl)dithiophene (1,4‐NET) including ethynyl linkers aiming to promote coplanarity were designed, and their properties predicted using theoretical methodologies to evaluate their potential in organic solar cell applications. The geometries, FMO levels, energy bandgaps, and absorption spectra of trimer models were determined using time‐dependent density funct… Show more
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