New photovoltaic and photocatalysis materials have been recently proposed, which are based on semiconductor quantum dots (QDs) and various organic and metal-organic dyes functionalizing the surface. Chemical functionalization of nanostructures by dyes provides an organic-inorganic interface for efficient charge separation and transfer. Additionally, complex heterostructures of Janus QDs, where a half of the QD is made from CdS(e) and another half is from PbS(e) forming an interface along a specific crystalline direction, have recently emerged as a new type of interfaces that permits more control over the charge transfer processes and the overall efficiency of energy conversion. We computaionally study how the fundamental properties of the Janus QDs – specifically, electronic couplings and the energy alignment of the band offsets are impacted by the atomistic character of the PbSe/CdSe interface and its interaction with the black dye. We found that the (111) crystalline direction of the interface provides highly optically active lower energy transitions, as well as stabilizes the occupied orbitals of the dye moving them deeper to the valence band of the QD. In contrast, (100) crystalline direction of the interface leads to weaker optical transitions, and electronic couplings between the QD and the dye.

Effect of the heterostructure on charge transfer processes in Pbse/Cdse Janus quantum dots functionalized by Ru(II) dyes

2019 Fall National Meeting

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