Tuning the electronic and optical properties of graphene and boron-nitride quantum dots by molecular charge-transfer interactions: a theoretical study.

@article{Bandyopadhyay2013TuningTE,
  title={Tuning the electronic and optical properties of graphene and boron-nitride quantum dots by molecular charge-transfer interactions: a theoretical study.},
  author={Arkamita Bandyopadhyay and Sharma S R K C Yamijala and Swapan K. Pati},
  journal={Physical chemistry chemical physics : PCCP},
  year={2013},
  volume={15 33},
  pages={
          13881-7
        }
}
Spin-polarized first-principles calculations have been performed to tune the electronic and optical properties of graphene (G) and boron-nitride (BN) quantum dots (QDs) through molecular charge-transfer using tetracyanoquinodimethane (TCNQ) and tetrathiafulvalene (TTF) as dopants. From our results, based on the formation energy and the distance between QDs and dopants, we infer that both the dopants are physisorbed on the QDs. Also, we find that GQDs interact strongly with the dopants compared… 

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