{"title":"Electronic structure and optical absorption property of BaTiO<sub>3</sub>/BiCoO<sub>3</sub>","authors":"Lijing Wei, Ling Pang, Shaoyuan Pang, Jianan Sun, Pan Yang, Jianxin Guo","doi":"10.1002/sia.7258","DOIUrl":null,"url":null,"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.","PeriodicalId":22062,"journal":{"name":"Surface and Interface Analysis","volume":null,"pages":null},"PeriodicalIF":1.6000,"publicationDate":"2023-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surface and Interface Analysis","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1002/sia.7258","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
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.
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).