A Tuned LRC-DFT Design of Ambipolar Diketopyrrolopyrrole-Containing Quinoidal Molecules Interesting for Molecular Electronics

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• 作者：Gregorio Garc铆a ; Jos茅 M. Granadino-Rold谩n ; Alfonso Hern谩ndez-Laguna ; Andr茅s Garz贸n ; Manuel Fern谩ndez-G贸mez
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2013
• 出版时间：June 11, 2013
• 年：2013
• 卷：9
• 期：6
• 页码：2591-2601
• 全文大小：439K
• 年卷期：v.9,no.6(June 11, 2013)
• ISSN：1549-9626

文摘

This work presents a Density Functional Theory (DFT) study on the charge transport related properties of two quinoidal diketopyrrolopyrrole (DPP) based systems. System A, recently synthesized, shows high efficiency as n-type organic semiconductor material while system B, not synthesized yet, has a linking benzothiadiazole (BT) unit between DPP moieties and would display an ambipolar character. The use of tuned, long-range corrected (LRC) functionals allows one to predict HOMO, LUMO, and charge transport properties for compound A in concordance with those experimentally observed. The use of BT building blocks allows for a conclusion that compound B is expected to display balanced and efficient charge injection along with high mobilities both for holes and electrons, which points to its potential to obtain high performances as an ambipolar semiconductor.