ArticleRSC advances2023
Effect of defects on optical and electronic properties of graphene quantum dots: a density functional theory study.
Article in RSC advances, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Excitonic and Optical Transduction Mechanisms in Quantum Dot Sensors for Environmental Pollutant Detection.Sensors (Basel, Switzerland) · 2026Review
- Electronic and Optical Properties of Graphene Oxide Quantum Dots: DFT Insights of Mixed Vacancy and Dopants.ACS omega · 2026Article
- Theoretical investigation of electrochemical behavior of DTPA and its interfacial synergy with defected graphene toward photocatalytic applications.RSC advances · 2026Article
- Comparative study of armchair and zigzag graphene quantum dots as HIV-1 protease inhibitors.Scientific reports · 2026Article
- In silico evaluation of (benzo)chromeno[3,4-c]pyridine derivative as dual EGFR/HER2 inhibitors for non-small cell lung cancer.Scientific reports · 2026Article
- Printed Lithography of Graphene-Perovskite Quantum Dot Hybrid Photodetectors on Paper Substrates.ACS applied materials & interfaces · 2025Article
Corrections and comments
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Authors and funding
5 authors.
Funding
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Abstract
The effects of different types of defects (vacancy, Stone-Wales defects, and heteroatom doping) and varying defect concentrations (single and double defects) on the structure, electronic, and optical properties of graphene quantum dots (GQDs) are systematically investigated using time-dependent density functional theory (TD-DFT). The results reveal that most defects induce noticeable structural distortions, with increasing deformation at higher defect concentrations. Compared to pristine GQD model C96 (with a maximum absorption peak at 592 nm), the absorption spectra of 6 defective C96 exhibit blue shifts ranging from 554 to 591 nm, while 12 defective C96 lead to red shifts (598-668 nm). The HOMO-LUMO gaps vary from 0.62 to 2.04 eV (2.10 eV for pristine C96). Quantitative analysis of the absorption spectra and molecular orbital energy levels demonstrate that the electronic and optical properties of defective C96 strongly depend on the types, concentrations, and locations of defects. NTO analysis illustrates that higher electron localization exists in defective C96, which is attributed to the disruption of the original π-conjugation caused by structural distortions and different orbital hybridizations. These findings offer a comprehensive insight into the impact of defects on GQDs and provide valuable guidance for exploiting the unique features of GQDs to expand new applications in various fields.
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Registered trials
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