(a) The infinite homopolymer A. (b) The infinite heteropolymer A–B. (c) The finite block co-oligomer A-B-C, including the lateral vacua.
EH bandstructures of the parent polymers. Because of k/ − k symmetry only half of the Brillouin zone is shown.
Structure and intramolecular electron and hole potential-energy profiles, according to the EH alignments, of the co-oligomer PDA6/PA7/PDA6. The heterojunctions are drawn as abrupt and the vacuum and LOCO levels are not shown.
DFT and EH band alignments of the parent polymers. Dotted lines: LUCO’s, solid lines: HOCO’s.
Comparison of the longitudinal MO shapes (gray wiggly lines) and the EMO probability densities (red smooth lines) for (a) LUMO and HOMO, (b) LUMO+1 and HOMO-1, (c) LUMO+2 and HOMO-2, and (d) LUMO+3 and HOMO-3 of PDA52/PA65/PDA52 (see Table I). Functions for holes are displayed “upside down”. The vertical dashed lines indicate the positions of the intramolecular barriers. The horizontal scale is in nanometer (nm).
Analogous to Fig. 5 for (a) LUMO and HOMO, (b) LUMO+1 and HOMO-1, and (c) LUMO+2 and HOMO-2 of PDA26/PA40/PDA26.
EH values of the effective masses (in units of the vacuum electron mass, m 0) and the frontier CO energies of the parent polymers, and the high-lying hole and low-lying electron energies of the n-block structures. A state marked with an asterisk is unbound with respect to the corresponding intramolecular well. δE ≡ |E EH − E EMO|.
Analogous to Table I employing DFT instead of EH.
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