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Electronic structure of poly(pyrrole–thiophene) copolymers: Design of polymeric quasi‐one‐dimensional superlattices
Author(s) -
Bakhshi A. K.,
Ladik J.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560420433
Subject(s) - copolymer , polythiophene , thiophene , superlattice , materials science , ab initio , electronic structure , basis set , electronic band structure , polypyrrole , pyrrole , ab initio quantum chemistry methods , computational chemistry , density functional theory , polymer chemistry , chemistry , molecule , conductive polymer , electrochemistry , physics , condensed matter physics , polymer , organic chemistry , electrode , composite material , optoelectronics
Ab initio band structure results of polypyrrole (PPY) and polythiophene (PTP) obtained with a double‐zeta basis set are reported. The electronic density of states ( DOS ) of the various quasione‐dimensional copolymers (superlattices) of the type ( A m B n ) x ( A = pyrrole; B = thiophene) have been calculated numerically within the ab initio SCF tight‐binding approximation. These copolymers on the basis of the band positions of PPY and PTP are found to belong to the class of type II (staggered) superlattices. The trends in their electronic properties as a function of (i) composition ( m / n ), (ii) block sizes m and n , and (iii) arrangement of blocks in the copolymer chain are discussed.