Dielectric response of Fe2O3 crystals and thin films

被引：52
|
作者：
Lunt, Ruth A. [1 ]
Jackson, Adam J. [1 ]
Walsh, Aron [1 ]
机构：
[1] Univ Bath, Dept Chem, Ctr Sustainable Chem Technol, Bath BA2 7AY, Avon, England
来源：
CHEMICAL PHYSICS LETTERS | 2013年 / 586卷
基金：
英国工程与自然科学研究理事会;
关键词：
TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; OXYGEN EVOLUTION; HEMATITE ALPHA-FE2O3; PHOTOANODES; KINETICS; MECHANISM;
D O I：
10.1016/j.cplett.2013.09.023
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We report the static (epsilon(0)) and high frequency (epsilon(infinity)) dielectric constants of haematite (alpha-Fe2O3) as calculated using density functional perturbation theory. The values for bulk iron oxide are epsilon(11)(0) - 26.41; epsilon(33)(0) - 17.84; epsilon(11)(infinity) = 7.87 and epsilon(33)(0) = 7.57. The effective static dielectric screening of porous thin-films is predicted in aqueous solutions, using effective medium theory, to range between 33 and 44 depending on the crystal packing density. The large spread in literature values (12-120) can only be explained through surface and micro-structuring effects. These results will be important for interpreting and modelling the materials behaviour, particularly in electrochemical and photoelectrochemical cells. (C) 2013 Elsevier B.V. All rights reserved.
引用
收藏
页码：67 / 69
页数：3
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