Tuning the electronic and optical properties of graphene and boron-nitridequantum dots by molecular charge-transfer interactions: a theoretical study
Literature Information
Arkamita Bandyopadhyay, Sharma S. R. K. C. Yamijala
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 to the BNQDs. Interestingly, although the dopants are physisorbed on QDs, their interactions lead to a decrement in the HOMO–LUMO gap of QDs by more than half of their original value. We have found a spin-polarized HOMO–LUMO gap in certain QD–dopant complexes. Mülliken population analysis, generation of density of states (DOS) and projected DOS (pDOS) plots, and optical conductivity calculations have been performed to support and understand the reasons behind our findings.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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