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Impact of Graphene Quantum Dot Edge Morphologies on Their Optical Properties
- Source :
- The journal of physical chemistry letters. 13(25)
- Publication Year :
- 2022
-
Abstract
- The optoelectronic properties of functionalized graphene quantum dots (GQDs) have been explored by simulating electronic structure of three different shapes of GQDs containing exclusively zigzag or armchair edges in both pristine and functionalized forms. Absorption spectra and transition densities for the low-lying excited states are evaluated by using time-dependent density functional theory and compared for different functionalization species. The functionalization position dictates the optical properties of square GQDs, where isomers with CH
- Subjects :
- General Materials Science
Physical and Theoretical Chemistry
Subjects
Details
- ISSN :
- 19487185
- Volume :
- 13
- Issue :
- 25
- Database :
- OpenAIRE
- Journal :
- The journal of physical chemistry letters
- Accession number :
- edsair.doi.dedup.....379a045fe96a63650e5b2e63275f051d