Molecular Origin of Strain-Induced Chain Alignment in PDPP-Based Semiconducting Polymeric Thin Films

Published on May 1, 2021in Advanced Functional Materials16.836
· DOI :10.1002/ADFM.202100161
Song Zhang13
Estimated H-index: 13
(USM: University of Southern Mississippi),
Amirhadi Alesadi5
Estimated H-index: 5
(NDSU: North Dakota State University)
+ 15 AuthorsXiaodan Gu29
Estimated H-index: 29
(USM: University of Southern Mississippi)
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Abstract
References97
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This work was supported by Air Force Office of Scientific Research (Grant No. FA9550-18-1-0143) for financial support. M.N. acknowledges financial support from the European Commission through a Marie-Curie Individual Fellowship (EC Grant Agreement Number: 747461). H.T. was supported by an appointment to the Intelligence Community Postdoctoral Research Fellowship Program at Stanford University, administered by Oak Ridge Institute for Science and Education through an interagency agreement between ...
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The microscopic structure of high mobility semiconducting polymers is known to be essential for their performance but it cannot be easily deduced from the available experimental data. A series of short oligomers of diketopyrrolopyrrole (DPP)-based materials that display high charge mobility are studied by molecular dynamics simulations to understand their local structuring at an atomic level. Different analyses are proposed to compare the ability of different oligomers to form large aggregates a...
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In this study, we focus on computational predictions of the electronic and optical properties of a one-dimensional periodic model of a single chain of a diketopyrrolopyrrole (DPP)-based conjugated polymer (PDPP3T) as a function of electronic configuration changes due to charge injection. We employ density functional theory (DFT) to explore the ground-state and excited-state electronic properties as well as optical properties influenced by charge injection. We utilize both the Heyd-Scuseria-Ernze...
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