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We report on DFT-TDDFT studies of the structural, electronic and vibrational properties of B 24 N 24 nanocapsules and the effect of encapsulation of homonuclear diatomic halogens ( C l 2 , B r 2 and I 2 ) and chalcogens ( S 2 and S e 2 ) on the interaction of the B 24 N 24 nanocapsules with the divalent magnesium cation. In particular, to foretell whether these BN nanostructures could be proper negative electrodes for magnesium-ion batteries, the structural, vibrational and electronic properties, as well as the interaction energy and the cell voltage, which is important for applications, have been computed for each system, highlighting their differences and similarities. The encapsulation of halogen and chalcogen diatomic molecules increases the cell voltage, with an effect enhanced down groups 16 and 17 of the periodic table, leading to better performing anodes and fulfilling a remarkable cell voltage of 3.61 V for the iodine-encapsulated system. [ABSTRACT FROM AUTHOR]

We present a comprehensive study of the structural and electronic properties of a graphene/phosphorene (G/P) heterostructure in the framework of density functional theory, including van der Waals interaction in the exchange–correlation functional. While the G(4 × 1)/P(3 × 1) superlattice usually used in the literature is subject to a strain as high as about 7%, the in-plane strain could be drastically reduced to under 1% in the G(4 × 13)/P(3 × 12) heterostructure investigated here. Adapting the lattice constants of the rectangular lattices, the equilibrium configuration in the xy plane of phosphorene relative to the graphene layer is optimized. This results in an equilibrium interlayer distance of 3.5 Å and a binding energy per carbon atom of 37 meV, confirming the presence of weak van der Waals interaction between the graphene and the phosphorene layers. The electronic properties of the heterostructure are evaluated under different values of interlayer distance, strain and applied vertical electric field. We demonstrate that G/P heterostructures form an n-type Schottky contact, which can be transformed into p-type under external perturbations. These findings, together with the possibility to control the gaps and barrier heights, suggest that G/P heterostructures are promising for novel applications in electronics and may open a new avenue for the realization of innovative optoelectronic devices. [ABSTRACT FROM AUTHOR]

In this work, ab initio Density Functional Theory calculations are performed to investigate the evolution of the electronic and optical properties of 2D Tellurium—called Tellurene—for three different allotropic forms (α -, β - and γ -phase), as a function of the number of layers. We estimate the exciton binding energies and radii of the studied systems, using a 2D analytical model. Our results point out that these quantities are strongly dependent on the allotropic form, as well as on the number of layers. Remarkably, we show that the adopted method is suitable for reliably predicting, also in the case of Tellurene, the exciton binding energy, without the need of computationally demanding calculations, possibly suggesting interesting insights into the features of the system. Finally, we inspect the nature of the mechanisms ruling the interaction of neighbouring Tellurium atoms helical chains (characteristic of the bulk and α -phase crystal structures). We show that the interaction between helical chains is strong and cannot be explained by solely considering the van der Waals interaction. [ABSTRACT FROM AUTHOR]

In this work, we study the structural and electronic properties of boron nitride bilayers sandwiched between graphene sheets. Different stacking, twist angles, doping, as well as an applied external gate voltage, are reported to induce important changes in the electronic band structure near the Fermi level. Small electronic lateral gaps of the order of few meV can appear near the Dirac points K. We further discuss how the bandstructures change applying a perpendicular external electric field, showing how its application lifts the degeneracy of the Dirac cones and, in the twisted case, moves their crossing points away from the Fermi energy. Then, we consider the possibility of co-doping, in an asymmetric way, the two external graphene layers. This is a situation that could be realized in heterostructures deposited on a substrate. We show that the co-doping acts as an effective external electric field, breaking the Dirac cones degeneracy. Finally, our work demonstrates how, by playing with field strength and p-n co-doping, it is possible to tune the small lateral gaps, pointing towards a possible application of C/BN sandwich structures as nano-optical terahertz devices. [ABSTRACT FROM AUTHOR]