Engineering silicon-carbide quantum dots for third generation photovoltaic cells.

Abstract

Interested in the recent development of the building up of photovoltaic devices using graphene-like quantum dots as a novel electron acceptor; we study in this work the optoelectronic properties of edge-functionalized SiC quantum dots using the first principles density functional. For an accurate quantitative estimation of key parameters, a many-body perturbation theory within GW approximation is also performmed. We examine the ability to tailor the electronic gap and optical absorption of the new class of QDs through hydroxylation and carboxylation of seam atoms, in order to improve their photovoltaic efficiency. The HOMO-LUMO energy gap was significantly altered in terms of the type, the concentration and the position of functional groups. The spatial charge separation and charge transfer characterizing our systems seem very prominent to use as dye-sensitized solar cells. Furthermore, the optical band gap of all our compounds is in the NIR-visible energy window, and exhibits a magnitude smaller than that calculated in the pristine case, which enhances the photovoltaic efficiency. Likewise, absorption curves, exciton binding energy and singlet-triplet energy splitting have been broadly modified by functionalization confirming the great luminescent yield of SiCQDs. Depending on the size, SiC quantum dots absorb light from the visible to the near-infrared region of the solar spectrum, making them suitable for third generation solar cells.