The quest for new materials with extraordinary electronic, magnetic, and optical properties leads to the synthesis of 2D nitrogenated microporous materials with cavities. We computationally study the  impact on the electronic properties of these materials such as energy bandgaps, optical, and transport properties by a range of doping agents. Indeed, the direct energy bandgaps can be tuned by the substituents from hydrogen to iodine. The optical gaps demonstrate similar dependence. From the transport properties, we calculate the effective masses of π-conjugated microporous polymers and find that the conduction electron effective masses are insensitive to halogen substituents while for some low-lying energy valence bands the effective masses can be drastically increased for the heavy and light holes. The nitrogenated microporous materials can be useful as sensitizers in solar cells, for water splitting catalysis, in biomedicine, and for gas and energy storage.

Physical properties of conjugated nanopore materials

256th National Meeting (2018)

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