Abstract
We investigate structural and electronic properties of PbTe nanocrystals (NCs) embedded in a CdTe matrix using an ab initio pseudopotential method and a repeated super cell approximation. The dot-matrix interface structure was found to be in good agreement with observations at planar PbTe/CdTe interfaces. In particular the so called rumpling effect at Te-terminated {100}PbTe/CdTe interfaces is of the same order of magnitude. Calculations concerning the stability of the embedded PbTe NCs confirm the assumption of a rhombo-cubo-octahedron equilibrium crystal shape (ECS). The occurrence of internal electrostatic fields as a consequence of the polar dot-matrix interfaces is demonstrated. The resulting internal quantum confined Stark effect (IQCSE) leads to a spatial separation of electron and hole wavefunctions in the NCs and, hence, to a reduction of the optical oscillator strength at low temperatures.
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