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. 2017 May 9;7:1611. doi: 10.1038/s41598-017-01785-2

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© The Author(s) 2017

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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(a) Device structure, including details of the different layers, (b) chemical structure of F8BT and NIRBDTE, (c) the energy levels of F8BT and NIRBDTE and (d) the related band diagram (both extracted from the cyclic voltammetry data) of the emitting blend F8BT:NIRBDTE as active layer (in their isolated conditions, before heterostructure formation) with the density-functional theory (DFT) HOMO and LUMO wavefunction plots of NIRBDTE (calculated with the B3LYP/6-31 G(d,p) basis set). The effective HOMO and LUMO of NIRBDTE are those of the part indicated in blue, but we also illustrate in red the local electronic structure of the BODIPY moieties to emphasise the insight gained from DFT calculations of the frontier levels charge distribution, and the “hole-funnelling” effects towards the central bithienyl.