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[求助]
如何做出VBM的具体电位值，从而计算带偏（Band offset） 已有1人参与
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这个图里面平均静电势我是会计算的，但是很困扰我的是这个TiO2以及MgO的VBM电位值如何获得的。文献中这样描述的 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 Δ ̿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 ΔEVBO was found by eq 3, and the conduction band offset ΔECBO 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. 只是说计算得到，我就很迷惑 |
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