Comparison between ab initio energy band structures of various chlorinated polyethylene derivatives

Mohamed Assad Abdel-Raouf

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

The band structures of various chlorinated polyethylene derivatives are calculated using an ab initio self-consisten field (SCF) linear combination of atomic orbitals (LCAO) technique. The results illustrate that the conduction band is shifted steadily towards lower energies as the number of chlorine atoms in the unit cell increases, and the gap between valence and conduction bands is decreased monotonically. The possibility of n-doping is explored. The comparison between the band structures of the chlorinated polymers and that of polytrifluorochloroethylene shows that the latter possesses a lower-lying conduction band and is, therefore, more adequate for doping.

Original languageEnglish
Pages (from-to)401-404
Number of pages4
JournalChemical Physics Letters
Volume161
Issue number4-5
DOIs
Publication statusPublished - Sep 22 1989

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Comparison between ab initio energy band structures of various chlorinated polyethylene derivatives'. Together they form a unique fingerprint.

Cite this