Abstract
In this study, the GGA-PBE method was applied to explore the electronic structure and properties of the BaAl2O4 surfaces. We found that the most stable surfaces are non-polar surfaces containing Ba and O atoms in their outermost layers. From an energetic point of view, the surface energy of these surfaces is arranged as follows; γ(101‾0)<γ(0001)<γ(112‾0). The electronic structure of each surface is discussed in detail through PDOS curves and particular interest has been devoted to the origin of surface states. On the other hand, our results showed that the work function value of BaAl2O4 strongly depends on the nature of its surface termination. These results revealed that the BaO-terminated (101‾0) and (0001) surfaces have work function values of 0.95 eV and 0.8 eV and negative electron affinities (NEA) of −0.3eV and −0.56eV, respectively. Based on these results, we suggest that BaAl2O4 may be a good candidate for use in thermionic converters and electron-emission devices.
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