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JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS
Volume 43, Issue 7A, Pages 4248-4258Publisher
JAPAN SOC APPLIED PHYSICS
DOI: 10.1143/JJAP.43.4248
Keywords
heteroles; block copolymer; electronic structures; band gaps; conducting polymers; homo- and heterocatenation
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We have theoretically investigated the electronic structures of polyheterole, monomers, oligomers, polymers and their block copolymers. We considered here the poly-homo-heteroles (X) of borole (B), pyrrole (N), phosphole (P), furan (O), thiophene (S), selenophene (Se), and tellurophene (Te). Based on the Huckel approach, we first predicted the electronic structures of those homogeneously catenated heteroles and extracted their electronic characteristics by the Hartree-Fock ab initio method. Then, we studied the electronic structures of those block copolymers having a heterogenous catenation of the BX- or BXB-types.
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