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To further characterize the interfacial electronic properties, we have explored the electrostatic potential of the MgO/ TiO2(001) heterostructure and the corresponding MgO and TiO2 individual components. We have computed the macro- scopic average potential using eq 2, and the corresponding ¦¤ ̿V (z)MgO/TiO2 is 3.981 eV, as shown in Figure 4. The band offsets were computed using eqs 1−4. The valence band offset ¦¤EVBO was found by eq 3, and the conduction band offset ¦¤ECBO was found by eq 4. These were computed as 0.03 and 0.91 eV, respectively, because the MgO/TiO2 heterostructure is a straddling-gap-type structure. This heterostructure will not fall under type II because these band alignments are not like those of staggered type II.
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