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首页> 外文期刊>Physica, B. Condensed Matter >Built-in magnetic-electrical coupling enhances photocatalytic performance of GaN/ZnO: A first principle study
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Built-in magnetic-electrical coupling enhances photocatalytic performance of GaN/ZnO: A first principle study

机译：内置磁电耦合增强了GaN / ZnO的光催化性能：第一个原理研究

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摘要

The electronic structure and transfer characteristic of holes and electrons of GaN/ZnO heterojunction polar interface with cation vacancy were calculated by first-principle. Results show that the defect levels induced by V-Zn, in Zn-N interface are made up of N-2p and O-2p states. The degeneracy of the defect levels and intrinsic CBM reduce the band gap of system. However, the defect level formed by the O-2p state may become a recombination center, which is not conducive to the separation of holes and electrons. In contrast, the defect level induced by V-G(a) in the Ga-O interface does not become a recombination center, and the larger built-in electric polarization intensity in the interface can effectively prevent the recombination of holes and electrons. In addition, the spin polarization of p states weakly bound electrons induced by cation vacancy leads to spin-band-splitting in the conduction band, which reduces the effective mass of electron and increases the transfer velocity difference between holes and electrons, so that photogenerated holes and electrons can be effectively separated.
机译：通过第一原理计算GaN / Zno异质结极值与阳离子空位的孔和电子的电子结构和转移特性。结果表明，V-Zn引起的缺陷水平在Zn-N接口中由N-2P和O-2P状态组成。缺陷水平和固有CBM的退化性降低了系统的带隙。然而，由O-2P状态形成的缺陷水平可以成为重组中心，其不利于孔和电子的分离。相反，由Ga-O接口中的V-G（a）引起的缺陷水平不会成为重组中心，并且界面中的较大内置的电极极化强度可以有效地防止孔和电子的重组。另外，P状态阳离子空位引起的弱束缚电子的自旋极化导致导通带中的旋转带分裂，这降低了电子的有效质量并增加了孔和电子之间的传递速度差，因此光生孔和电子可以有效地分开。

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