GW Quasiparticle Energies and Bandgaps of Two-Dimensional Materials Immersed in Water
DC Field | Value | Language |
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dc.contributor.author | Kim, Se-Jun | - |
dc.contributor.author | Lebegue, Sebastien | - |
dc.contributor.author | Ringe, Stefan | - |
dc.contributor.author | Kim, Hyungjun | - |
dc.date.accessioned | 2022-11-19T02:41:01Z | - |
dc.date.available | 2022-11-19T02:41:01Z | - |
dc.date.created | 2022-11-17 | - |
dc.date.issued | 2022-08-18 | - |
dc.identifier.issn | 1948-7185 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/145835 | - |
dc.description.abstract | Computational simulations have become of major interest to screen potential photocatalysts for optimal band edge positions which straddle the redox potentials. Unfortunately, these methods suffer from a difficulty in resolving the dynamic solvent response on the band edge positions. We have developed a computational method based on the GW approximation coupled with an implicit solvation model that solves a generalized Poisson equation (GPE), that is, GW-GPE. Using GW-GPE, we have investigated the band edge locations of (quasi) 2D materials immersed in water and found a good agreement with experimental data. We identify two contributions of the solvent effect, termed a "polarization-field effect" and an "environmental screening effect", which are found to be highly sensitive to the atomic and charge distribution of the 2D materials. We believe that the GW-GPE scheme can pave the way to predict band edge positions in solvents, enabling design of 2D material-based photocatalysts and energy systems. | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | SEMICONDUCTOR JUNCTION | - |
dc.subject | G-C3N4 | - |
dc.subject | PHOTOCATALYST | - |
dc.subject | HETEROJUNCTION | - |
dc.subject | REDUCTION | - |
dc.title | GW Quasiparticle Energies and Bandgaps of Two-Dimensional Materials Immersed in Water | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Ringe, Stefan | - |
dc.identifier.doi | 10.1021/acs.jpclett.2c01808 | - |
dc.identifier.scopusid | 2-s2.0-85136257009 | - |
dc.identifier.wosid | 000841250800001 | - |
dc.identifier.bibliographicCitation | JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.13, no.32, pp.7574 - 7582 | - |
dc.relation.isPartOf | JOURNAL OF PHYSICAL CHEMISTRY LETTERS | - |
dc.citation.title | JOURNAL OF PHYSICAL CHEMISTRY LETTERS | - |
dc.citation.volume | 13 | - |
dc.citation.number | 32 | - |
dc.citation.startPage | 7574 | - |
dc.citation.endPage | 7582 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Science & Technology - Other Topics | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Nanoscience & Nanotechnology | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.subject.keywordPlus | SEMICONDUCTOR JUNCTION | - |
dc.subject.keywordPlus | G-C3N4 | - |
dc.subject.keywordPlus | PHOTOCATALYST | - |
dc.subject.keywordPlus | HETEROJUNCTION | - |
dc.subject.keywordPlus | REDUCTION | - |
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