Probing the Effect of Surface Modification of MgO Filler on Charge Transport in Polyethylene/MgO Composites: From an Electronic Structure Viewpoint
Probing the Effect of Surface Modification of MgO Filler on Charge Transport in Polyethylene/MgO Composites: From an Electronic Structure Viewpoint
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DOI：
10.1109/tdei.2021.009356
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发表时间：
2021-06-01
影响因子：
3.1
通讯作者：
Sekiguchi, Yoitsu
中科院分区：
文献类型：
--
作者：
Sato, Masahiro;Kumada, Akiko;Sekiguchi, Yoitsu
在这项工作中，借助第一性原理计算，我们试图澄清纳米粒子本身是否可以捕获电子和空穴。以聚乙烯（PE）/MgO纳米复合材料为模型体系。根据计算的吸附能，原始和完全终止的表面是稳定的MgO（100）和MgO（111）表面。几个积极有利的表面配置的电子结构进行了研究。为了探测过量电荷的行为，我们研究了电子和空穴掺杂后电荷分布的变化。在理想MgO的情况下，空穴位于MgO板内，而电子位于PE层。我们还表明，在MgO/PE界面的能带排列，因此，MgO的载流子捕获性能，主要是由本征带边位置的PE和MgO和MgO的表面偶极子，这可以很容易地通过表面改性进行调整。
In this work, with the aid of first-principles calculation, we attempt to clarify whether nanoparticles itself can trap electrons and holes. Polyethylene (PE)/MgO nanocomposite is chosen as a model system. According to the computed adsorption energies, pristine and fully terminated surfaces are stable for the MgO (100) and MgO (111) surfaces, respectively. The electronic structures of several energetically favorable surface configurations are then studied. To probe the behavior of the excess charge, we examined the change in the charge distribution upon electron and hole doping. In the case of ideal MgO, holes are localized within the MgO slab, whereas electrons reside at the PE layer. We also show that the band alignment at the MgO/PE interface and, therefore, the carrier trapping property of MgO, is mainly determined by the intrinsic band edge positions of PE and MgO and the surface dipole of MgO, which can easily be tuned by surface modification.