发挥作用：对α-Fe2O3和刚玉氧化物的有效质量研究,The Journal of Chemical Physics

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发挥作用：对α-Fe2O3和刚玉氧化物的有效质量研究
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2016-04-25 14:04:49 , DOI: 10.1063/1.4946752
Ofer Neufeld ₁ , Maytal Caspary Toroker ₂

Affiliation

氧化铁（iii-Fe ₂ O ₃）是光电化学电池中常用的已知水分解催化剂。这些细胞是严重受到不良导电性在的α-Fe受损₂ ö ₃，和解决问题电导率因此至关重要的。物质的最本质特性之一是载体有效质量，它是决定电导率的重要因素。在这项工作中，我们调查载体有效质量中的α-Fe _2个ö ₃个其它刚玉氧化物，包含Al ₂ ö ₃，铬₂ ö ₃，镓₂ ö ₃和In ₂ ö ₃具有不同的理论构造：密度泛函理论（DFT），DFT + U，混合DFT和G ₀ W ₀。我们发现DFT足以描述载流子质量，并且仅对于准导带有效质量的精度优于30％的情况，才需要准粒子理论。此外，我们比较了状态密度（DOS）和能带有效质量近似值，并得出结论，只要能带结构是各向异性的，DOS有效质量都会提供较差的结果。我们发现，Fe ₂ O ₃中的电荷载流子“起着沉重的作用”，因为它们具有大的有效质量，从而降低了电导率和器件效率。最后，我们得出结论：相对于Fe _2，研究的其他刚玉氧化物的重电子有效质量较轻O ₃可以有助于提高Al ₂ O ₃，Ga ₂ O ₃和In ₂ O ₃覆盖率下Fe ₂ O _3的效率。

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Play the heavy: An effective mass study for α-Fe2O3 and corundum oxides

Iron(iii) oxide (α-Fe₂O₃) is a known water splitting catalyst commonly used in photoelectrochemical cells. These cells are severely impaired by poor conductivity in α-Fe₂O₃, and resolving the conductivity issue is therefore crucial. One of the most intrinsic properties of matter, which governs conductivity, is the carrier effective masses. In this work, we investigate the carrier effective masses in α-Fe₂O₃ and other corundum oxides, including Al₂O₃, Cr₂O₃, Ga₂O₃, and In₂O₃ with different theoretical constructs: density functional theory(DFT), DFT+U, hybrid DFT, and G₀W₀. We find DFT sufficiently describes the carrier masses and a quasi-particle theory is only required for accuracies better than 30% for the conduction bandeffective mass. Additionally, we compare the density of states (DOS) and band effective mass approximations and conclude the DOS effective mass provides poor results whenever the band structure is anisotropic. We find that the charge carriers in Fe₂O₃ “play the heavy” since they have large effective masses that reduce conductivity and device efficiency. Finally, we conclude that the less heavy electron effective masses of other corundum oxides studied relative to Fe₂O₃ could contribute to efficiency improvements in Fe₂O₃ upon Al₂O₃, Ga₂O₃, and In₂O₃ coverage.

更新日期：2016-04-26

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