Diversity of hole-trap centers due to small polarons and bipolarons in Ca-doped BiFeO3: Origin of electrochromism

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dc.contributor.authorLee, Joungheeko
dc.contributor.authorNahm, Ho-Hyunko
dc.contributor.authorKim, Yong-Hyunko
dc.date.accessioned2020-02-10T06:20:06Z-
dc.date.available2020-02-10T06:20:06Z-
dc.date.created2020-01-31-
dc.date.created2020-01-31-
dc.date.issued2020-01-
dc.identifier.citationPHYSICAL REVIEW B, v.101, no.1-
dc.identifier.issn2469-9950-
dc.identifier.urihttp://hdl.handle.net/10203/272194-
dc.description.abstractIt has long been controversial whether or not electrochromism with the color change due to applied voltage is caused by small polarons. Recently, the coloration efficiency of Ca-doped BiFeO3 (CBFO) was reported to be more prominent over a wider energy range than that of a conventional oxide. However, only an interpretation based on oxygen vacancy (V-o), which cannot account for the wide energy dependence of absorption, has been attempted. Here, we show that using first-principles hybrid-functional calculations, hole-trap centers in CBFO can be produced by a variety of small hole polarons and bipolarons around substitutional Ca (Ca-Bi) and ultimately play a significant role of color change. The polaron formation is attributed to the fact that up to two excess holes are trapped to enhance the Bi-O sp sigma bond. It is consistent with the experimental results that under the electroforming condition, electrochromism occurs well in the p-type region when CBFO is separated into two discrete regions relatively rich in V-o (n type) and Ca-Bi (p type). We, therefore, propose that identifying the diversity of the carrier-trap polarons provides a crucial clue to a deeper understanding of the origin of electrochromism.-
dc.languageEnglish-
dc.publisherAMER PHYSICAL SOC-
dc.titleDiversity of hole-trap centers due to small polarons and bipolarons in Ca-doped BiFeO3: Origin of electrochromism-
dc.typeArticle-
dc.identifier.wosid000509473200001-
dc.identifier.scopusid2-s2.0-85078704951-
dc.type.rimsART-
dc.citation.volume101-
dc.citation.issue1-
dc.citation.publicationnamePHYSICAL REVIEW B-
dc.identifier.doi10.1103/physrevb.101.014110-
dc.contributor.localauthorNahm, Ho-Hyun-
dc.contributor.localauthorKim, Yong-Hyun-
dc.description.isOpenAccessN-
dc.type.journalArticleArticle-
dc.subject.keywordPlusTOTAL-ENERGY CALCULATIONS-
dc.subject.keywordPlusPLANE-WAVE-
dc.subject.keywordPlusAB-INITIO-
dc.subject.keywordPlusTHERMODYNAMIC STABILITY-
dc.subject.keywordPlusTUNGSTEN-OXIDE-
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