Hydrogen-induced disruption of the ZnO(OOOl) polar surface

Kazume Nishidate; Masayuki Hasegawa

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Hydrogen-induced disruption of the ZnO(OOOl) polar surface

机译：氢致ZnO（OOOl）极性表面的破坏

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Using density functional theory with the climbing-image nudged-elastic-band method, we study the hydrogen-induced disruption of the ZnO(0001) polar surface. We show that a hydrogen atom adsorbed on the (0001) Zn surface can penetrate into the subsurface by overcoming an energy barrier. When a hydrogen atom approaches the oxygen atom at the subsurface, a hydroxyl group is immediately formed and emerges on the surface by breaking its back bond with the Zn atom. The elevation of the hydroxyl group disturbs the surface lattice order. Our calculations indicate that the hydrogen-induced disruption of the Zn polar surface lasts as long as a sufficient amount of oxygen atoms remain in the subsurface and hydrogen atoms are supplied.

机译：使用密度泛函理论和爬升微移弹性带方法，我们研究了氢诱导的ZnO（0001）极性表面的破坏。我们表明，吸附在（0001）Zn表面上的氢原子可以通过克服能垒而渗透到地下。当氢原子在表面下接近氧原子时，羟基立即形成并通过破坏其与Zn原子的背键而出现在表面上。羟基的升高干扰了表面晶格的顺序。我们的计算表明，只要亚表面中保留了足够量的氧原子并提供了氢原子，氢对Zn极性表面的破坏就会持续。

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来源
《Physical review》 |2012年第3期|p.035412.1-035412.6|共6页
作者
Kazume Nishidate; Masayuki Hasegawa;
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作者单位

Faculty of Engineering, Iwate University, Morioka JP-020-8551, Japan;

Faculty of Engineering, Iwate University, Morioka JP-020-8551, Japan;

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正文语种 eng
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density functional theory, local density approximation, gradient and other corrections; semiconductor compounds; impurity and defect levels; energy states of adsorbed species;

机译：密度泛函理论;局部密度近似;梯度和其他校正;半导体化合物杂质和缺陷水平;吸附物质的能态;

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专利

1. Density functional theory (DFT) study of Zn, O2 and O adsorption on polar ZnO(OOOl) and ZnO (0001) surfaces [J] . Jakub Soltys, Jacek Piechota, Michai topuszyriski$Stanislaw Krukowski Journal of Crystal Growth . 2013,第jula1期

机译：Zn，O2和O在极性ZnO（PO001）和ZnO（0001）表面上的吸附的密度泛函理论（DFT）研究
2. Synthesis of High Surface Area ZnO(OOOl) Plates as Novel Oxide Supports for Heterogeneous Catalysts [J] . Patrick D. Burton, Eric J. Peterson, Timothy J. Boyle Catalysis Letters . 2010,第1a2期

机译：高表面积ZnO（OOOl）板的合成作为多相催化剂的新型氧化物载体
3. Soft X-ray Photoemission Of Clean And Sulfur-covered Polar Zno Surfaces: A View Of The Stabilization Of Polar Oxide Surfaces [J] . Jayeeta Lahiri, Sanjaya Senanayake, Matthias Batzill Physical review . 2008,第15期

机译：清洁和硫覆盖的极性Zno表面的软X射线光发射：极性氧化物表面稳定性的观点
4. Hydrogen-induced defects of subsurface layer in ZnO single crystal probed by a slow positron beam [C] . X.D. Xue, T. Wang, J. Jiang, International workshop on positron and positronium chemistry . 2013

机译：通过慢朗正电子束探测ZnO单晶地下层的氢诱导缺陷
5. Growth of Zn-Polar BeMgZnO/ZnO Heterostructure with Two Dimensional Electron Gas (2DEG) and Fabrication of Silver Schottky Diode on BeMgZnO/ZnO Heterostructure [D] . Ullah, Md Barkat 2017

机译：二维电子气（2DEG）生长的Zn-极性BeMgZnO / ZnO异质结构和BeMgZnO / ZnO异质结构上银肖特基二极管的制备
6. Co thin films deposited directly on ZnO polar surfaces [O] . Daichi Chiba, Naoya Shibata, Atsushi Tsukazaki -1

机译：Co薄膜直接沉积在ZnO极性表面上
7. Local aspects of hydrogen-induced metallization of the ZnO(10-10) surface [O] . Deinert, J. C., Hofmann, O. T., Meyer, M., 2015

机译：氢致ZnO（10-10）表面的金属化的局部方面
8. Explanation of the 6-Fold LEED Patterns from Polar (0001) and (0001-bar) ZnO Surfaces. [R] . Henrich, V. E., Solomon, E. I., Zeiger, H. J., 1978

机译：从极性（0001）和（0001-bar）ZnO表面解释6倍LEED图案。

Hydrogen-induced disruption of the ZnO(OOOl) polar surface

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