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DFT Study of the Ambipolar Character of Polymers on the Basis of s‑Tetrazine and Aryl Rings
journal contribution
posted on 2015-03-05, 00:00 authored by Mónica Moral, Andrés Garzón, Gregorio García, José
M. Granadino-Roldán, Manuel Fernández-GómezThe semiconducting character of a
set of polymers based on alternating
s-tetrazine (Tz) and aryl (Ar) rings has been studied by means of
density functional theory (DFT) calculations. This work is aimed at
the study of the role that the nature of the Ar substituents exerts
on the molecular structure, crystal packing and semiconducting properties
of these polymers. The modeling of the crystal structures allowed
to analyze the relative arrangement of the polymer chains and its
influence on the charge transport efficiency. As a result, the most
efficient and balanced charge transport is predicted for a polymer
based on alternating units of Tz and [1,3]thiazolo[5,4-d][1,3]thiazole. Also, its narrow band gap and small difference between
electron affinity and ionization potential lead us to propose that
polymer as a candidate to be an ambipolar organic semiconductor.