Open AccessTheoretical Designing of Novel Donor Acceptor Type Copolymer Comprising of Thiophene
Author(s) -
Swati Agrawal,
Geetika Bhalla,
Usha Bansal
Publication year - 2021
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2021.23433
Subject(s) - aperiodic graph , copolymer , acceptor , thiophene , polymer , type (biology) , ab initio , chemistry , thermal conduction , eigenvalues and eigenvectors , chemical physics , block (permutation group theory) , computational chemistry , polymer chemistry , materials science , crystallography , condensed matter physics , physics , thermodynamics , quantum mechanics , mathematics , organic chemistry , combinatorics , ecology , biology
Using ab initio band structure results of three novel donor acceptor polymers (A)x PCDT, (B)x PMCTand (C)x PFTh as the input, the electronic structures and conduction properties of their periodic andaperiodic copolymer (AmBnCk)x have been investigated. The method involves using negative factorcounting method based on Dean’s negative eigenvalue theorem. In this article, the quasi-one-dimensionalType II staggered copolymers comprising of thiophene units on the basis of the band alignments of theconstituent homopolymers were studied. The trends in their electronic structures and conductionproperties as a function of (i) block sizes (m, n, k) and (ii) arrangement of the blocks (periodic oraperiodic) in the various copolymer chains are discussed. These trends are important guidelines to theexperimentalists for designing novel electrically conducting polymers with tailor made conductionproperties.