Ab initio simulation of the electronic structure of poly(vinylidene fluoride) during carbonization

Abstract

The modification observed in the electronic structure of poly(vinylidene fluoride) during carbonization is investigated. The total and partial densities of states and the band gap at different degrees of carbonization of the polymer molecule are calculated from first principles. The results of the calculations are in agreement with experimental data. © 2008 Pleiades Publishing, Ltd.