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Atomic Structure, Band Offsets and Hydrogen in High K oxide:Silicon interfaces

机译:高K氧化物:硅界面中的原子结构,能带偏移和氢

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The bonding, electronic structure and valence band offsets are calculated for various atomic models of interfaces between Si and high dielectric constant insulators ZrO_2 and SrTiO_3. A non-polar face of the oxide does not necessarily give a semiconducting interface, because of the need to fill Si dangling bond states on the Si side. This can be achieved by stoichiometry changes. Band offsets of semiconducting interfaces are generally the same as those found from bulk charge neutrality levels, indicating no dipole layers. Dipole layers are present at some configurations, where the offset is then changed by up to 1 eV. The states of hydrogen in the oxides are also considered.
机译:计算了Si与高介电常数绝缘子ZrO_2和SrTiO_3之间界面的各种原子模型的键合,电子结构和价带偏移。氧化物的非极性面不一定必须具有半导体界面,因为需要在Si侧填充Si悬空键状态。这可以通过化学计量变化来实现。半导体界面的带偏移通常与从体电荷中性水平获得的带偏移相同,表明没有偶极层。偶极子层存在于某些配置中,然后偏移量最多可改变1 eV。还考虑了氧化物中氢的状态。

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