engleski

Theoretical modeling of perovskite heterostructures ZnO-BaTiO3

With the help of today’s computer technology, a number of materials can be studied prior their physical or chemical synthesis. In this study, the perovskite heterostructure of zinc oxide and barium titanate with thin film morphology (planar morphology) is studied. The influence of the addition of atomic layers of an individual material on the structural and electronic properties of a heterostructure is studied. As both materials are semiconductors, we are interested in what happens to the energy levels of electrons when we add more atomic layers, or specifically what happens to the energy gap between electron bands. If we want to use the compound as an effective solution for solar cells, it is crucial to predict and understand the changes in the gap between as well as the behavior of the bands near the gap.

semiconductors, heterostructures, electronic properties, solar cells, DFT

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