Ab initio calculations of the optical absorption spectra of C-60-conjugated polymer hybrids

作者：Ratcliff Laura E^*; Haynes Peter D

来源：Physical Chemistry Chemical Physics, 2013, 15(31): 13024-13031.

DOI：10.1039/c3cp52043a

A recently developed linear-scaling density-functional theory (LS-DFT) formalism is used to calculate optical absorption spectra of hybrids of C-60 and the conjugated polymers poly(para-phenylene) (PPP) and poly(para-phenylene vinylene) (PPV). The use of a LS formalism allows calculations on large systems with realistic proportions of C-60, which has been of interest for the use of such materials in photovoltaics. Two different bonding structures are tested for the hybrid PPP and for both systems additional peaks are present in the absorption spectra below the original onset of absorption. By identifying the eigenstates involved in the relevant transitions, a weighted density difference is formed, demonstrating the transfer of charge between the polymer chain and the C-60, in agreement with experiment. For the hybrid PPV, no additional peaks are observed in the absorption spectrum.

• 出版日期2013
• 单位中国地震局