Built-in electrostatic fields in Zincblende quantum dots originate mainly from - (1) the fundamental crystal atomicity and the interfaces between two dissimilar materials, (2) the strain relaxation, and (3) the piezoelectric polarization. In this paper, using the atomistic NEMO 3-D simulator, we study the origin and nature of the internal fields in InAs/GaAs quantum dots with three different geometries, namely, box, dome, and pyramid. We then calculate and delineate the impact of the internal fields in the one-particle electronic states in terms of shift in the conduction band energy states, anisotropy and non-degeneracy in the P level, and formation of mixed excited bound states. Models and approaches used in this study are as follow: (1) Valence force field (VFF) with strain-dependent Keating potentials for atomistic strain relaxation; (2) 20-band nearest-neighbor sp3d5s* tight-binding model for the calculation of single-particle energy states; and (3) For piezoelectricity, for the first time within the framework of sp3d5s* tight-binding theory, four different recently-proposed polarization models (linear and non-linear) have been considered in conjunction with an atomistic 3-D Poisson solver that also takes into account the image charge effects. Specifically, in contrast to recent studies on similar quantum dots, our calculations yield a non-vanishing net piezoelectric contribution to the built-in electrostatic field. Demonstrated also is the importance of full three-dimensional (3-D) atomistic material representation and the need for using realistically-extended substrate and cap layers (systems containing ~2 million atoms) in the numerical modeling of these reduced-dimensional quantum dots.
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