DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Won June | ko |
dc.contributor.author | Han, Myung Hoon | ko |
dc.contributor.author | Lebegue, Sebastian | ko |
dc.contributor.author | Lee, Eok Kyun | ko |
dc.contributor.author | Kim, Hyungjun | ko |
dc.date.accessioned | 2019-03-19T01:04:38Z | - |
dc.date.available | 2019-03-19T01:04:38Z | - |
dc.date.created | 2019-02-25 | - |
dc.date.created | 2019-02-25 | - |
dc.date.created | 2019-02-25 | - |
dc.date.created | 2019-02-25 | - |
dc.date.issued | 2019-02 | - |
dc.identifier.citation | FRONTIERS IN CHEMISTRY, v.7 | - |
dc.identifier.issn | 2296-2646 | - |
dc.identifier.uri | http://hdl.handle.net/10203/251490 | - |
dc.description.abstract | To understand, and thereby rationally optimize photoactive interfaces, it is of great importance to elucidate the electronic structures and band alignments of these interfaces. For the first-principles investigation of these properties, conventional density functional theory (DFT) requires a solution to mitigate its well-known bandgap underestimation problem. Hybrid functional and Hubbard U correction are computationally efficient methods to overcome this limitation, however, the results are largely dependent on the choice of parameters. In this study, we employed recently developed self-consistent approaches, which enable non-empirical determination of the parameters, to investigate TiO2 interfacial systems-the most prototypical photocatalytic systems. We investigated the structural, electronic, and optical properties of rutile and anatase phases of TiO2. We found that the self-consistent hybrid functional method predicts the most reliable structural and electronic properties that are comparable to the experimental and high-level GW results. Using the validated self-consistent hybrid functional method, we further investigated the band edge positions between rutile and anatase surfaces in a vacuum and electrolyte medium, by coupling it with the Poisson-Boltzmann theory. This suggests the possibility of a transition from the straddling-type to the staggered-type band alignment between rutile and anatase phases in the electrolyte medium, manifested by the formation of a Stern-like layer at the interfaces. Our study not only confirms the efficacy of the self-consistent hybrid functional method by reliably predicting the electronic structure of photoactive interfaces, but also elucidates a potentially dramatic change in the band edge positions of TiO2 in aqueous electrolyte medium which can extensively affect its photophysical properties. | - |
dc.language | English | - |
dc.publisher | FRONTIERS MEDIA SA | - |
dc.title | Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT plus U Methods | - |
dc.type | Article | - |
dc.identifier.wosid | 000458034900001 | - |
dc.identifier.scopusid | 2-s2.0-85065616888 | - |
dc.type.rims | ART | - |
dc.citation.volume | 7 | - |
dc.citation.publicationname | FRONTIERS IN CHEMISTRY | - |
dc.identifier.doi | 10.3389/fchem.2019.00047 | - |
dc.contributor.localauthor | Lee, Eok Kyun | - |
dc.contributor.localauthor | Kim, Hyungjun | - |
dc.contributor.nonIdAuthor | Kim, Won June | - |
dc.contributor.nonIdAuthor | Lebegue, Sebastian | - |
dc.description.isOpenAccess | Y | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | photocatalyst | - |
dc.subject.keywordAuthor | titania | - |
dc.subject.keywordAuthor | band alignment | - |
dc.subject.keywordAuthor | self-consistent GGA plus U | - |
dc.subject.keywordAuthor | self-consistent hybrid functional | - |
dc.subject.keywordPlus | SURFACE SCIENCE | - |
dc.subject.keywordPlus | PHOTOCATALYTIC ACTIVITY | - |
dc.subject.keywordPlus | TIO2 PHOTOCATALYSIS | - |
dc.subject.keywordPlus | CONDUCTION-BAND | - |
dc.subject.keywordPlus | LEVEL ALIGNMENT | - |
dc.subject.keywordPlus | RUTILE | - |
dc.subject.keywordPlus | ANATASE | - |
dc.subject.keywordPlus | ENERGY | - |
dc.subject.keywordPlus | APPROXIMATION | - |
dc.subject.keywordPlus | STABILITY | - |
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