Modeling of Quantum Dots with the Finite Element Method

Abstract

Considering the increasing number of experimental results in the manufacturing process of quantum dots (QDs) with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with nontrivial geometries require large computational capacities, the finite element method (FEM) becomes an incredibly attractive tool for modeling semiconductor QDs. In the current article, we used FEM to obtain the first twenty-six probability densities and energy values for the following GaAs structures: rectangular, spherical, cylindrical, ellipsoidal, spheroidal, and conical QDs, as well as quantum rings, nanotadpoles, and nanostars. The results of the numerical calculations were compared with the exact analytical solutions and a good deviation was obtained. The ground-state energy dependence on the element size was obtained to find the optimal parameter for the investigated structures. The abovementioned calculation results were used to obtain valuable insight into the effects of the size quantization’s dependence on the shape of the QDs. Additionally, the wavefunctions and energies of spherical CdSe/CdS quantum dots were obtained while taking into account the diffusion effects on the potential depth with the use of a piecewise Woods–Saxon potential. The diffusion of the effective mass and the dielectric permittivity was obtained with the use of a normal Woods–Saxon potential. A structure with a quasi-type-II band alignment was obtained at the core size of ≈2.2 nm This result is consistent with the experimental data.