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- W2012077248 abstract "We use the ab-initio many-body GW method to calculate the quasi-particle spectrum of polythiophene. For the isolated chain, we find a large increase of the gap compared to DFT-LDA calculations (1.2 eV). The result (4.1 eV) exceeds experimental values, due to the absence of long-range screening in 1D. 3D screening will reduce the gap. With dielectric constants ε∥ and ε⊥, calculated semi-classically, εeff becomes 3.0 and the exciton binding energy is found to be about 1.0 eV; the exciton size is about 2 unit cells, i.e. 4 monomers." @default.
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- W2012077248 date "1999-05-01" @default.
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- W2012077248 title "Ab-initio calculation of quasi-particle bandstructure, exciton binding energies and dielectric properties of polythiophene" @default.
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- W2012077248 doi "https://doi.org/10.1016/s0379-6779(98)01314-9" @default.
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