Clar Rules the Electronic Properties of 2D pi-Conjugated Frameworks: Mind the Gap


The key electronic properties of a family of 2D frameworks structurally convergent with holey graphenes were studied. The bandgap of these materials decreases monotonically with size, showing a common trend with anthracenes and kekulenes. This was rationalized by Clar's sextet rule, which reveals a direct relationship between the molecular systems and the 2D frameworks. In addition, a detailed benchmark against experimental data showcased the high quality of the models, which reproduce accurately available electronic properties. Overall, it was shown that DFT can be used to screen and understand the intrinsic bandgaps and electrochemistry potentials for technological applications prior to the synthesis of pi-conjugated porous materials.



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Strutynski, K; Mateo-Alonso, A; Melle-Franco, M

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The authors would like to acknowledge support from the Portuguese Foundation for Science and Technology (FCT), under the projects PTDC/FIS-NAN/4662/2014, IF/00894/2015, the project CICECO-Aveiro Institute of Materials, FCT Ref. UID/CTM/50011/2019, UIDB/50011/2020 & UIDP/50011/2020, financed by national funds through the FCT/MEC and when appropriate co-financed by FEDER under the PT2020 Partnership Agreement, the Basque Science Foundation for Science (Ikerbasque), POLYMAT, the University of the Basque Country (Grupo de Investigacin GIU17/054 and SGIker), Gobierno de EspaCa (Ministerio de Economa y Competitividad CTQ2016-77970-R) and the Gobierno Vasco (BERC programme). In addition, this project has received funding from the European Research Council (ERC) under the European Union Horizon 2020 research and innovation programme (grant agreement n8 722951) and from the European Union Horizon 2020 research and innovation programme under grant agreement No 664878.

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