Ab initio study of the electronic structure of polymeric quasi‐one‐dimensional superlattices of furan and thiophene

Ab initio band structure results of polyfuran (PFU) and polythiophene (PTP) obtained with a double zeta basis set are reported. The electronic density of states (DOS) of the various quasi‐one‐dimensional copolymers (superlattices) of the type (AmBn)x (A=furan; B=thiophene) have been calculated numerically within the ab initio self‐consistent field (SCF) tight binding approximation. These copolymers on the basis of the band positions of PFU and PTP are found to belong to the class of type I superlattices. The trends in their electronic structure and conduction properties as a function of (i) composition (m/n); (ii) block sizes m and n; and (iii) arrangement of the blocks in the copolymer chain are discussed.

[1]  P. Dean,et al.  Vibrational spectra of diatomic chains. II , 1961, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[2]  A. Bakhshi.  Ab Initio study of the electronic structure and conduction properties of nitrogen and oxygen containing analogues of polyisothianaphthene and their copolymers , 1990 .

[3]  R. L. Elsenbaumer,et al.  Handbook of conducting polymers , 1986 .

[4]  A. Bakhshi.  Electronic structure of irregular polythiophene , 1990 .

[5]  J. Brédas,et al.  Electronic properties of polypyrrole: An ab initio Hartree–Fock study , 1984 .

[6]  J. Faurie.  Growth and properties of HgTe-CdTe and other Hg-based superlattices , 1986 .

[7]  A. K. Bakhshi,et al.  On the electronic structure and conduction properties of aperiodic DNA and proteins. I. Strategy and methods of investigations , 1986 .

[8]  C. Burrus,et al.  Novel hybrid optically bistable switch: The quantum well self‐electro‐optic effect device , 1984 .

[9]  A. Bakhshi,et al.  On the electronic structure and conduction properties of aperiodic DNA and proteins. IV. Electronic structure of aperiodic proteins , 1986 .

[10]  S. Suhai,et al.  Quasiparticle energy-band structures in semiconducting polymers: Correlation effects on the band gap in polyacetylene , 1983 .

[11]  J. Ladik,et al.  Quantum theory of polymers as solids , 1988 .

[12]  Ladik,et al.  Comparative study of the electronic structure and conduction properties of polypyrrole, polythiophene, and polyfuran and their copolymers. , 1987, Physical review. B, Condensed matter.

[13]  A. K. Bakhshi,et al.  Theoretical study of the electronic structure and conduction properties of polyfluoroacetylenes and their copolymers , 1987 .

[14]  Raphael Tsu,et al.  Superlattice and negative differential conductivity in semiconductors , 1970 .

[15]  W. R. Salaneck,et al.  Electronic structure of polypyrrole and oligomers of pyrrole , 1982 .

[16]  Christian Mailhiot,et al.  Theory of semiconductor superlattice electronic structure , 1990 .

[17]  G. Del Re,et al.  Self-Consistent-Field Tight-Binding Treatment of Polymers. I. Infinite Three-Dimensional Case , 1967 .

[18]  A. Bakhshi,et al.  On the electronic structure and conduction properties of aperiodic DNA and proteins. III. The band structures of periodic polypeptides , 1986 .

[19]  K. Yoshino,et al.  Electrical Properties of Conducting Polymer, Poly-Thiophene, Prepared by Electrochemical Polymerization , 1982 .

[20]  D. Miller,et al.  Room temperature excitonic nonlinear absorption and refraction in GaAs/AlGaAs multiple quantum well structures , 1984 .

[21]  I. Langmuir.  The mechanism of the surface phenomena of flotation , 1920 .

[22]  Jean-Marie André,et al.  L'Étude Théorique des Systèmes Périodiques. II. La Méthode LCAO ? SCF ? CO , 1967 .

[23]  A. Bakhshi,et al.  Abinitio study of the electronic structure and conduction properties of mislinked heterocyclic polymers , 1988 .

[24]  L. Esaki,et al.  A bird's-eye view on the evolution of semiconductor superlattices and quantum wells , 1986 .

[25]  K. Yoshino,et al.  Electrical and optical properties of polythiophene prepared by electrochemical polymerization , 1983 .

[26]  A. Bakhshi,et al.  On the electronic properties of polyisothianaphthene , 1987 .

[27]  M. C. D. Santos,et al.  Comparative study of the electronic structure of conjugated polymers , 1984 .

[28]  Russell D. Dupuis,et al.  Quantum-well heterostructure lasers , 1980 .

[29]  J. E. Boggs,et al.  Structure and degree of aromatic character in furan, pyrrole, and thiophene , 1981 .

[30]  K. Yoshino,et al.  Optical and Electrical Properties of Electrochemically Doped n- and p-Type Polythiophenes , 1984 .