Effect of defects on optical and electronic properties of graphene quantum dots: a density functional theory study.

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 a

SUBMITTER: Liu W 

PROVIDER: S-EPMC10230513 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature