TY - JOUR
T1 - THEORETICAL STUDIES OF CHARGED DEFECT STATES IN DOPED POLYACETYLENE AND POLYPARAPHENYLENE.
AU - Bredas, Jean Luc
AU - Chance, Ronald R.
AU - Silbey, R.
N1 - Funding Information:
Helpful discussions with R.H. Baughman, L.W. Shacklette, and R.L. Elsenbaumer are gratefully acknowledged. This work was supported in part by the National Science Foundation ( #DMR-7908307)
PY - 1981
Y1 - 1981
N2 - Defect state calculations were performed for polyacetylene and polyparaphenylene in the framework of the Su, Schrieffer, and Heeger Hamiltonian. In polyacetylene, the study of the energetics of the separation of the radical-ion pair induced upon doping indicates that the two defects tend to remain close to each other. This results in the formation of polarons whose binding energy was estimated to be of the order of 0. 05 ev. Absorption spectra at low doping levels were consistent with polaron formation. Interaction between polarons led to the formation of charged solitons. In poly(p-phenylene), defects were correlated in pairs. Calculations suggest the possibility of bipolarons (doubly charged defects) that yield conductivity without Pauli susceptibility.
AB - Defect state calculations were performed for polyacetylene and polyparaphenylene in the framework of the Su, Schrieffer, and Heeger Hamiltonian. In polyacetylene, the study of the energetics of the separation of the radical-ion pair induced upon doping indicates that the two defects tend to remain close to each other. This results in the formation of polarons whose binding energy was estimated to be of the order of 0. 05 ev. Absorption spectra at low doping levels were consistent with polaron formation. Interaction between polarons led to the formation of charged solitons. In poly(p-phenylene), defects were correlated in pairs. Calculations suggest the possibility of bipolarons (doubly charged defects) that yield conductivity without Pauli susceptibility.
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U2 - 10.1080/00268948108075251
DO - 10.1080/00268948108075251
M3 - Conference article
AN - SCOPUS:0019696118
SN - 0026-8941
VL - 77
SP - 319
EP - 332
JO - Molecular Crystals and Liquid Crystals
JF - Molecular Crystals and Liquid Crystals
IS - 1-4
T2 - Proc of the Int Conf on Low-Dimens Conduct, Pt A
Y2 - 9 August 1981 through 14 August 1981
ER -