【摘 要】
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Benzotrithiophene(BTT)family has seven possible isomers according to the positions of sulfur atoms.However,so far only four of seven BTT isomers and two typ
【机 构】
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山东大学理论化学研究所,济南,山东 250100
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Benzotrithiophene(BTT)family has seven possible isomers according to the positions of sulfur atoms.However,so far only four of seven BTT isomers and two types of D-A copolymers of BTT have been synthesized and studied.We designed five new D-A copolymers by varying different BTT isomers as shown in Fig.1(a).Ground state geometries of the tripolymers of D-A copolymers were optimized using B3LYP hybrid functional with the 6-311G** basis set.The electronic structures and optical absorption spectra of five D-A copolymers were calculated by employing many-body Greens functions theory including the GW approximation and the Bethe-Salpeter equation.The optimized geometries and the lowest absorption energies of copolymers P0 and P1 are shown in Fig.1(b).The calculated optical absorption spectra of copolymer P0 are in good agreement with the experiment.The lowest absorption energy Eabs of P1 is calculated to be 1.98eV.The properties of other copolymers(P2-P4)are currently studied.
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