Mini-bandstructure tailoring in π-conjugated periodic block copolymers using the envelope crystalline-orbital method

C. A. Mujica-Martínez, J. C. Arce
<span title="2010-06-29">2010</span> <i title="Wiley"> <a target="_blank" rel="noopener" href="" style="color: black;">International Journal of Quantum Chemistry</a> </i> &nbsp;
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
more &raquo; ... 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.
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="">doi:10.1002/qua.22715</a> <a target="_blank" rel="external noopener" href="">fatcat:ibj75jdsinbfthlt6bqc7l26nq</a> </span>
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