Ab initio Calculations of the Interface States of Polyacetylene-Polyvinylfluoride and Polyethylene - Polyvinylfluoride Quasi-one-dimensional Chains

TL;DR

This study uses ab initio calculations to analyze interface states in specific polymer chains, revealing how active electronic structures influence energy gaps and doping potential at interfaces.

Contribution

It provides new insights into the electronic interface states of polyacetylene-polyvinylfluoride and polyethylene-polyvinylfluoride systems using Green matrix formalism.

Findings

Active polyacetylene creates new in-gap states in polyvinylfluoride.

Interface bending band phenomenon observed in both systems.

Enhanced doping probability due to interface states in polyacetylene-polyvinylfluoride.

Abstract

The interface states appearing in polyacetylene-polyvinylfluoride and polyethylene-polyvinylfluoride are determined via an ab initio self consistent field technique based on Green matrix formalism. Different properties of these states are explored. Contrary to the results of the second pair, the results of the first pair showed that the active electronic structure of polyacetylene leads to new states lying in the energy gap of polyvinylfluoride which enhances the doping probability in the first pair. The results emphasize the appearance of bending band phenomenon as a result of the interface of systems considered.