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Spin-polarized first-principles calculations have been performed to tune theelectronic and optical properties of graphene (G) and boron-nitride (BN)quantum dots (QDs) through molecular charge-transfer usingTetracyanoquinodimethane (TCNQ) and Tetrathiafulvalene (TTF) as dopants. Fromour calculations, we find that the nature of interaction between the dopantsand QDs is similar to the interaction between the dopants and theirtwo-dimensional counter parts of the QDs, namely, graphene and hexagonalboron-nitride sheets. Based on the values of formation energy and distancebetween QDs and dopants, we find that both the dopants are physisorbed on theQDs. Also, we find that GQDs interact strongly with the dopants compared to theBNQDS. Interestingly, though the dopants are physisorbed on QDs, theirinteraction lead to a decrement in the HOMO-LUMO gap of QDs by more than halfof their original value. We have also observed a spin-polarized HOMO-LUMO gapin certain QD-dopant complexes. Mulliken population analysis, Density of states(DOS), projected DOS (pDOS) plots and optical conductivity calculations havebeen performed to support and understand the reasons behind the above mentionedfindings.

Tuning the Electronic and Optical properties of Graphene and Boron-Nitride Quantum Dots through Molecular Charge-transfer Interactions