苯并[1,2-b:4,5-b｀]二噻吩共聚物光伏材料的光电性能的理论研究(英文)

【摘要】：正Since the absorption spectra and hole mobility of conjugated polymer donor materials are the major factors that affect the power conversion efficieny(PCE) of polymer solar cells (PSCs),in order to predict absorption band and the hole mobility for guiding the synthesis of novel materials with broader absorption band and higher hole mobility for improving the photovoltaic properties of the conjugated polymers,quantum-chemical techniques are employed to calculate the absorption spectra and energy gaps of benzo[1,2- b:4,5-b']dithiophene(BDT) with different conjugated units,namely,poly(4,8-bis(dodecyloxy) benzo[1,2-b:4,5-b']dithiophene)(H2),poly(4,8-bis(do- decyloxy) benzo[1,2-b:4,5-b']dithiophene)-alt-(2,5-thiophene)(H6),poly(4,8-bis(dodecyloxy) benzo[1,2-b:4,5-b']dithiophene)-alt-(2,9-thieno[3,4-b]pyrazine)(H9).In addition to HOMO-LUMO gaps(Δ_(H-L)),geometries optimized,electronic properties of the neutral molecules are studied using the B3LYP functional.The lowest excitation energies(E_g) and the maximal absorption wavelength(λ_(abs)) of(H_2)_n,(H6)_nand(H9)_n are investigated by employing time-dependent density functional theory(TD-DFT).Δ_(H-L) and E_g values of each polymer are obtained by extrapolating those of the oligomers to the inverse chain length equal to zero(1/n=0). When introduced electron-donating unit and electron-deficient unit are introduced into BDT,their energy gaps,HOMO and LUMO energy levels of the polymers are tuned effectively.The effects lead to a reduction of the energy barrier for the injection of holes in related polymeric photovoltaic devices and should contribute to the enhancement of their performances. 【作者单位】：湘潭大学化学学院环境友好化学与应用省部共建教育部重点实验室
【分类号】：O631.11
【正文快照】： 苯并[1,2-b:4,5-b｀]二噻吩共聚物光伏材料的光电性能的理论研究(英文)@彭月明$湘潭大学化学学院环境友好化学与应用省部共建教育部重点实验室!湘潭 411105 @王学业$湘潭大学化学学院环境友好化学与应用省部共建教育部重点实验室!湘潭 411105 @王暖庆$湘潭大学化学学

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