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Journal of molecular modeling, 2018

Abstract

Utilizing first-principles calculations, we studied the electronic and optical properties of C, CXY, and XY fullerenes (X = B, Al; Y = N, P). These fullerenes are energetically stable, as demonstrated by their negative cohesive energies. The energy gap of C may be tuned by doping, and the BN fullerene was found to have the largest energy gap. All of the fullerenes had finite optical gaps, suggesting that they are optical semiconductors, and they strongly absorb UV radiation, so they could be used in UV light protection devices. They could also be used in solar cells and LEDs due to their low reflectivities. Graphical abstract Possible applications of doped C fullerene.

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