Analysis on the shape of α-Sn CQDs

In the search for materials alternate to bulk HgCdTe for high performance infrared imaging applications, colloidal quantum dots (CQDs), particularly HgTe CQDs, have gained traction owing to acceptable detector performance with easy preparation and low cost. In this article, we evaluate α-Sn CQDs, an environmentally less reactive and less toxic alternative to HgTe, for infrared sensing applications. Ab initio density functional theory calculations are used to study the shape-dependent stability, electronic bandgap, and absorption coefficient of α-Sn CQD nanoparticles (NPs). We consider three possible CQD shape constructions—Wulff, shell-by-shell, and spherical. The CQD of Wulff construction is predicted to be the most stable. However, we find that the size, not the shape, of the NP has a strong effect on the bandgap and absorption coefficient. Consequently, a sharp absorption edge is expected even in an ensemble of CQDs with different shapes. Importantly, the shape determines the position of the band edges with respect to vacuum, and thus offers a possibility of choosing the shape to improve alignment with the energy levels of ligands to enable efficient drift transport, instead of a slower and less efficient hopping transport.