Spin polarized density functional theory has been used to study the stability, and electronic and optical properties when BN nanodomains are embedded in graphene and carbon patches are embedded in a single layer of h-BN forming h-BNC nanosystems. Our results show that graphene doped with BN nanodomains exhibits a non-zero gap, which depends on the nanodomain's shape and width. For h-BN with C domains we observe that we can tune the h-BN gap into the visible region, making the h-BNC a promising material for catalysis using solar energy. Furthermore, n-type and p-type semiconductors can be obtained by controlling the bond (C-N or C-B) in the border of the domain. These findings open the possibility to use h-BNC nanosheets for future applications in photocatalysis and optoelectronic devices.

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In this contribution, we explore the photophysics of covalently linked fullerenes C60 with corroles through density-functional first-principles calculations. The results show the relative stability of these structures and the possibility of tuning their optical absorbance by changing either the number of fullerenes or the position at which the fullerene is attached to the corrole. We also found that the electronic transitions are highly influenced by the electronic states of the fullerene carbon atoms. Additionally, the analysis of the reduction and oxidation potentials shows that the one-fullerene β-substituted corrole covers the whole water redox gap, offering good grounds for applications in the hydrogen evolution reaction through the breakdown of water.