Abstract
Graphene quantum dots (GQDs) and Carbon nitride quantum dots (CNQDs), the latest addition to the carbon material family, promise numerous novel applications in optical sensing, photo-catalysis, bio-sensing, and photovoltaics. However, understanding the photocatalytic capability of CNQDs compared to the graphene quantum dots (GQDs) have not been investigated thoroughly. Time-dependent density functional tight binding (TD-DFTB) calculations in this work revealed that CNQDs have superior carrier charge separation, sensitive to the size of the QD. Strong localization of the frontier molecular orbitals (FMOs and excited state charge separation was observed in the first excited state due to the relaxation of the structure. The exciton structure reveals spatial confinement to the stretched C-N bonds independent of the size of the QDs while there is no such exciton structure found for GQDs. The optical absorption and emission of CNQDs is sensitive to size, with no dependence on the shape of the QD.
| Original language | English |
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| Publication status | Presented - 5 Mar 2019 |
| Event | American Physical Society March Meeting 2019 (APS March Meeting 2019) - Boston, United States Duration: 4 Mar 2019 → 8 Mar 2019 http://meetings.aps.org/Meeting/MAR19/SessionIndex2 |
Conference
| Conference | American Physical Society March Meeting 2019 (APS March Meeting 2019) |
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| Country/Territory | United States |
| City | Boston |
| Period | 4/03/19 → 8/03/19 |
| Internet address |