THEORETICAL-STUDY OF THE ELECTRONIC-STRUCTURE AND CONDUCTION PROPERTIES OF POLYFLUOROACETYLENES AND THEIR COPOLYMERS

Results of ab initio band structure calculations of fluorinated polyacetylenes, namely polymonofluoroacetylene (PMFA) and polydifluoroacetylene (PDFA), in both cis and trans configurations are presented. Comparison of the important electronic properties, such as band gap, ionization potential and electron affinity, of the more stable trans forms of PMFA and PDFA with those of trans-polyacetylene (PA) indicates that both PMFA and PDFA are expected to be better intinsic semiconductors than PA, and that they also have better prospects for forming highly conducting n-doped materials. The problem of the copolymerization of fluoroacetylenes with acetylene is also examined, and the electronic density of states (DOS) has been determined for the various periodic and random copolymers. The conduction properties of these copolymers are compared and discussed.