TY - JOUR
T1 - Electronic structure of highly conducting conjugated polymers
T2 - evolution upon doping of polyacetylene, polythiophene, and polyemeraldine
AU - Stafström, S.
AU - Brédas, J. L.
N1 - Funding Information:
One of us (S.S.) acknowledgesc ontinuous support from the Swedish Natural Science Research Council. The authors are grateful to A.J. Heeger and A.J. Epstein for stimulatingd iscussions on various aspects of this work.
PY - 1989/8
Y1 - 1989/8
N2 - The electronic properties of three types of conducting polymers: trans-polyacetylene (proto-typical of systems with a degenerate ground state), polythiophene (as an example of compounds with a nondegenerate ground state), and polyemeraldine (which can be doped via protonation) are reviewed. The structural and electronic band structure properties of these systems are studied at various defect concentrations corresponding to undoped, lightly doped, and highly doped polymers. Geometry optimizations of oligomeric equivalents to the undoped and doped polymers are performed using the semi-empirical MNDO and AM1 methods. The electronic band structures are calculated using the VEH method. The interpretation of the optical absorption data is discussed in terms of interband transitions; for doped trans-polyacetylene including soliton defects and for doped polythiophene including bipolaron defects. For highly doped trans-polyacetylene and polythiophene as well as for protonated polyemeraldine, the electronic structure of a polaron lattice conformation is discussed and shown to be in agreement with existing optical and magnetic data on these polymers.
AB - The electronic properties of three types of conducting polymers: trans-polyacetylene (proto-typical of systems with a degenerate ground state), polythiophene (as an example of compounds with a nondegenerate ground state), and polyemeraldine (which can be doped via protonation) are reviewed. The structural and electronic band structure properties of these systems are studied at various defect concentrations corresponding to undoped, lightly doped, and highly doped polymers. Geometry optimizations of oligomeric equivalents to the undoped and doped polymers are performed using the semi-empirical MNDO and AM1 methods. The electronic band structures are calculated using the VEH method. The interpretation of the optical absorption data is discussed in terms of interband transitions; for doped trans-polyacetylene including soliton defects and for doped polythiophene including bipolaron defects. For highly doped trans-polyacetylene and polythiophene as well as for protonated polyemeraldine, the electronic structure of a polaron lattice conformation is discussed and shown to be in agreement with existing optical and magnetic data on these polymers.
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U2 - 10.1016/0166-1280(89)85124-3
DO - 10.1016/0166-1280(89)85124-3
M3 - Article
AN - SCOPUS:0642377523
SN - 0166-1280
VL - 188
SP - 393
EP - 427
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 3-4
ER -