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首页> 外文期刊>The Journal of Chemical Physics >Passivation of surface states of alpha-Fe2O3(0001) surface by deposition of Ga2O3 overlayers: A density functional theory study
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Passivation of surface states of alpha-Fe2O3(0001) surface by deposition of Ga2O3 overlayers: A density functional theory study

机译：通过沉积Ga2O3叠层钝化α-Fe2O3（0001）表面的表面态：密度泛函理论研究

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摘要

There is a big debate in the community regarding the role of surface states of hematite in the photoelectrochemical water splitting. Experimental studies on non-catalytic overlayers passivating the hematite surface states claim a favorable reduction in the overpotential for the water splitting reaction. As a first step towards understanding the effect of these overlayers, we have studied the system Ga2O3 overlayers on hematite (0001) surfaces using first principles computations in the PBE+U framework. Our computations suggest that stoichiometric terminations of Ga2O3 overlayers are energetically more favored than the bare surface, at ambient oxygen chemical potentials. Energetics suggest that the overlayers prefer to grow via a layer-plus-island (Stranski-Krastanov) growth mode with a critical layer thickness of 1-2 layers. Thus, a complete wetting of the hematite surface by an overlayer of gallium oxide is thermodynamically favored. We establish that the effect of deposition of the Ga2O3 overlayers on the bare hematite surface is to passivate the surface states for the stoichiometric termination. For the oxygen terminated surface which is the most stable termination under photoelectrochemical conditions, the effect of deposition of the Ga2O3 overlayer is to passivate the hole-trapping surface state. (C) 2016 AIP Publishing LLC.
机译：关于赤铁矿的表面状态在光电化学水分解中的作用，社会上存在着很大的争论。对非催化覆盖层钝化赤铁矿表面状态的实验研究表明，有利于减少水分解反应的过电势。作为了解这些叠加器效果的第一步，我们使用PBE + U框架中的第一原理计算研究了赤铁矿（0001）表面上的Ga2O3叠加器系统。我们的计算表明，在环境氧化学势下，Ga2O3叠层化学计量终止比裸露表面在能量上更受青睐。高能技术表明，覆盖层倾向于通过具有1-2层临界层厚度的层加岛（Stranski-Krastanov）生长模式生长。因此，热力学上有利于通过氧化镓覆盖层完全浸润赤铁矿表面。我们建立了在裸露的赤铁矿表面上沉积Ga2O3覆盖层的作用是钝化化学计量终止的表面状态。对于在光电化学条件下最稳定的终止于氧的表面，Ga 2 O 3覆盖层的沉积作用是钝化空穴俘获表面的状态。 （C）2016 AIP出版有限责任公司。

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