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421594199新蟲 (初入文壇)
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[求助]
如何做出VBM的具體電位值，從而計算帶偏（Band offset） 已有1人參與
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這個圖里面平均靜電勢我是會計算的，但是很困擾我的是這個TiO2以及MgO的VBM電位值如何獲得的。文獻(xiàn)中這樣描述的 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. 只是說計算得到，我就很迷惑 |
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2樓2022-01-12 23:35:23
3樓2022-01-19 13:01:04
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