Tuning the hybrid borophene−/graphene-ionic liquid interface: Effect of metal cations on the electronic and photonic properties

Potential of nanostructured carbon materials for iodine detection in realistic environments revealed by first-principles calculations

“…Unit cells of all the structures considered were fully relaxed, yielding the lattice constants of 5.17 Å, 4.97 Å, 4.86 Å and (4.51 Å) × (3.25 Å) for BC 3 , C 3 N and BC 6 N-2 and 8- Pmmn borophene, respectively; these values are in good agreement with previously published results. 27,53,54 In order to reliably resolve the energy difference relevant to the present work, it was essential to use the “Accurate” calculation mode within VASP, setting further on the 10 −7 eV threshold for self-consistency criterion in solving the Kohn–Sham equations; the relaxation loop is stopped when the forces on all atoms get smaller than 0.02 eV Å −1 . Dispersion interactions in most cases have been taken into account following the Grimme-D2 scheme; 55 however, other correction schemes, e.g.…”

Borophene as an emerging 2D flatland for biomedical applications: current challenges and future prospects

“…The electrons transferred from potassium ions led to the doping of 2D nanosheets resulting in IL-enhanced 2D plasmons which are responsible for near-zero values of the imaginary part of dielectric functions and refractive index. 105 Mogulkoc et al performed a computational study to investigate the effect of strain and surface functionalization on buckled borophene. The findings of the study showed that Reproduced with permission.…”

Exploring the emerging applications of the advanced 2-dimensional material borophene with its unique properties

“… 221 Additionally, improvements in the optical and electronic properties were observed in the ionic liquid interface of hybrid borophene/graphene and this was due to the dramatic changes in the static dielectric constant as a new plasmon frequency appeared in the interface. 225 …”