Abstract
Abstract Body: Lead chalcogenide (PbX, X = S, Se, Te) colloidal quantum dots (CQDs) support rich optoelectronic phenomena, offering an attractive platform for advanced optoelectronics based on low-dimensional materials. Experimental results have shown a change in CQD shape and optical characteristics as the CQDs grow in size. This work aims at understanding the effect of size, shape, and composition on the sensitive optical behavior in this particular class of CQDs using density functional theory (DFT) code Octopus. Resonant optical transitions and energy relaxation pathways are elucidated, with emphasis towards activity in the 3-5 µm mid-wave infrared (MWIR) spectrum. Optoelectronic results are presented for the bulk material, isolated slabs representative of specific crystalline facets, and for the octahedral through cubic morphologies that evolve with CQD growth.
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