DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, Jounghee | ko |
dc.contributor.author | Nahm, Ho-Hyun | ko |
dc.contributor.author | Kim, Yong-Hyun | ko |
dc.date.accessioned | 2020-02-10T06:20:06Z | - |
dc.date.available | 2020-02-10T06:20:06Z | - |
dc.date.created | 2020-01-31 | - |
dc.date.created | 2020-01-31 | - |
dc.date.issued | 2020-01 | - |
dc.identifier.citation | PHYSICAL REVIEW B, v.101, no.1 | - |
dc.identifier.issn | 2469-9950 | - |
dc.identifier.uri | http://hdl.handle.net/10203/272194 | - |
dc.description.abstract | It 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.language | English | - |
dc.publisher | AMER PHYSICAL SOC | - |
dc.title | Diversity of hole-trap centers due to small polarons and bipolarons in Ca-doped BiFeO3: Origin of electrochromism | - |
dc.type | Article | - |
dc.identifier.wosid | 000509473200001 | - |
dc.identifier.scopusid | 2-s2.0-85078704951 | - |
dc.type.rims | ART | - |
dc.citation.volume | 101 | - |
dc.citation.issue | 1 | - |
dc.citation.publicationname | PHYSICAL REVIEW B | - |
dc.identifier.doi | 10.1103/physrevb.101.014110 | - |
dc.contributor.localauthor | Nahm, Ho-Hyun | - |
dc.contributor.localauthor | Kim, Yong-Hyun | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | PLANE-WAVE | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | THERMODYNAMIC STABILITY | - |
dc.subject.keywordPlus | TUNGSTEN-OXIDE | - |
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