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The effective mass approximation (EMA) could be an efficient method for thecomputational study of semiconductor nanostructures with sizes too large to behandled by first-principles calculations, but the scheme to accurately andreliably introduce EMA parameters for given nanostructures remains to bedevised. Herein, we report on an EMA approach based on first-principles-deriveddata, which enables accurate predictions of the optoelectronic properties ofquantum nanostructures. For the CdS/ZnS core/shell quantum rods, for which werecently reported its experimental synthesis, we first carry out densityfunctional theory (DFT) calculations for an infinite nanowire to obtain thenanoscopic dielectric constant, effective mass, and Kohn-Sham potential. TheDFT-derived data are then transferred to the finite nanorod cases to set up theEMA equations, from which we estimate the photoluminescence (PL)characteristics. Compared with the corresponding method based on bulk EMAparameters and abrupt potential, we confirm that our EMA approach moreaccurately describes the PL properties of nanorods. We find that, in agreementwith the experimentally observed trends, the optical gap of nanorods is roughlydetermined by the nanorod diameter and the PL intensity is reduced withincreasing the nanorod length. The developed methodology is additionallyapplied to CdSe nanoplatelets, where reliable experimental data became recentlyavailable. Here, we again obtain excellent agreements between calculated andmeasured optical gap values, confirming the generality of our approach. It isfinally shown that the abrupt confinement potential approximation mostadversely affects the accuracy of EMA simulations.

First-principles-derived effective mass approximation for the improved description of quantum nanostructures