Mini-bandstructure tailoring in pi-conjugated periodic block copolymers employing the envelope crystalline-orbital method

TL;DR

This paper introduces a computational strategy using an envelope crystalline-orbital method to design pi-conjugated polymer superlattices with customized mini-bandgaps and effective masses, enabling precise electronic property tuning.

Contribution

It presents a novel adaptation of the envelope-function approximation for molecules to systematically tailor electronic properties of polymeric superlattices.

Findings

Demonstrates the feasibility of predicting electronic parameters from block lengths.

Shows the method's effectiveness through calculations on prototypical superlattices.

Highlights advantages of the computational approach for polymer design.

Abstract

A strategy for the systematic design of polymeric superlattices with tailor-made mini-bandgaps and carrier mini-effective masses is described and computationally implemented by means of an envelope crystalline-orbital method, which is a straightforward adaptation for molecules of the envelope-function approximation widely used in solid-state physics. Such strategy relies on the construction of pi-conjugated periodic block copolymers from well-characterized parent polymers, in such a way that the above-mentioned electronic parameters can be predicted from the lengths of the blocks. Illustrative calculations for prototypical (PPP_x-PDA_y)_n superlattices demonstrate the plausibility of the strategy and the advantages of the computational implementation employed.