Nature of the excited states of layered systems and molecular excimers: Exciplex states and their dependence on structure

Research output: Contribution to journalJournal article – Annual report year: 2019Researchpeer-review

Documents

DOI

View graph of relations

Weakly bound systems, like noble-gas dimers or two-dimensional layered materials (graphite, hexagonal boron nitride, or transition-metal dichalcogenides), exhibit excited electronic states of a particular nature. These so-called exciplex states combine on-site (or intralayer) and charge-transfer (or interlayer) configurations in a well-balanced way. We show by ab initio many-body perturbation theory that the energy and composition of the exciplex states depend sensitively on the bond length or interlayer distance of the material. When the constituents approach each other, the charge-transfer contribution increases and the excitation is redshifted to lower energy. If the system is excited into the exciplex state, then a covalent-like bond results. In consequence, noble-gas dimers form excimer complexes, while layered materials exhibit interlayer contraction.
Original languageEnglish
Article number035425
JournalPhysical Review B
Volume99
Issue number3
Number of pages13
ISSN1098-0121
DOIs
Publication statusPublished - 2019
CitationsWeb of Science® Times Cited: No match on DOI
Download as:
Download as PDF
Select render style:
APAAuthorCBE/CSEHarvardMLAStandardVancouverShortLong
PDF
Download as HTML
Select render style:
APAAuthorCBE/CSEHarvardMLAStandardVancouverShortLong
HTML
Download as Word
Select render style:
APAAuthorCBE/CSEHarvardMLAStandardVancouverShortLong
Word

Download statistics

No data available

ID: 166593680