Electronic structure and optical absorption property of BaTiO3/BiCoO3

IF 1.6 4区 化学 Q4 CHEMISTRY, PHYSICAL
Lijing Wei, Ling Pang, Shaoyuan Pang, Jianan Sun, Pan Yang, Jianxin Guo
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Abstract

In this paper, we calculated the different forms of BaTiO 3 /BiCoO 3 composite structure, predicting their visible light absorption performance based on the electronic structure using the first principles calculations. Firstly, six possible compounds that come from BaTiO 3 and BiCoO 3 were constructed. By calculating the different antiferromagnetic (AFM) structures of strip, columnar, and layered composite structures, it is found that the ground state of the composite structure changes to G‐type AFM structure from C‐type AFM structure of pure BiCoO 3 under the influence of BaTiO 3 . Energy band calculations show that band gaps of three composite structures are smaller than those of pure BaTiO 3 and pure BiCoO 3 . Furthermore, density of states analysis shows that the conduction band minimum (CBM) and valence band maximum (VBM) of three composite structures are mainly from the contribution of Co 3 d and O 2 p . For the characteristic that CBM and VBM of materials come from different atoms, it would reduce the recombination opportunities of electrons and holes and is conducive to the increase of photoelectric conversion efficiency under visible light irradiation. The calculation of optical properties shows that optical absorption coefficients of three composite structures are much larger than that of BaTiO 3 , especially the layered composite structure. There is a high absorption peak near 500 nm of the solar spectral irradiation maximum, which is significantly important to improve the optical energy conversion efficiency of the composite materials. The work provides an effective way for the application of wide band gap ferroelectric materials in ferroelectric photovoltaic.
BaTiO3/BiCoO3的电子结构及光学吸收性能
本文计算了不同形式的batio3 / bico3复合材料结构,利用第一性原理计算预测了其基于电子结构的可见光吸收性能。首先,构建了6个可能来源于batio3和batio3的化合物。通过计算条状、柱状和层状复合结构的不同反铁磁(AFM)结构,发现在batio3的影响下,复合结构的基态由纯bico3的C型AFM结构转变为G型AFM结构。能带计算表明,三种复合结构的能带隙均小于纯batio3和纯batio3。此外,态密度分析表明,三种复合结构的导带最小值(CBM)和价带最大值(VBM)主要来自于Co 3 d和O 2 p的贡献。由于材料的CBM和VBM来自不同原子的特性,减少了电子和空穴的复合机会,有利于可见光照射下光电转换效率的提高。光学性质的计算表明,三种复合结构的光学吸收系数都远大于batio3,尤其是层状复合结构。在太阳光谱辐照最大值500 nm附近存在一个高吸收峰,这对提高复合材料的光能转换效率具有重要意义。该工作为宽带隙铁电材料在铁电光伏中的应用提供了有效途径。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Surface and Interface Analysis
Surface and Interface Analysis 化学-物理化学
CiteScore
3.30
自引率
5.90%
发文量
130
审稿时长
4.4 months
期刊介绍: Surface and Interface Analysis is devoted to the publication of papers dealing with the development and application of techniques for the characterization of surfaces, interfaces and thin films. Papers dealing with standardization and quantification are particularly welcome, and also those which deal with the application of these techniques to industrial problems. Papers dealing with the purely theoretical aspects of the technique will also be considered. Review articles will be published; prior consultation with one of the Editors is advised in these cases. Papers must clearly be of scientific value in the field and will be submitted to two independent referees. Contributions must be in English and must not have been published elsewhere, and authors must agree not to communicate the same material for publication to any other journal. Authors are invited to submit their papers for publication to John Watts (UK only), Jose Sanz (Rest of Europe), John T. Grant (all non-European countries, except Japan) or R. Shimizu (Japan only).
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