Noncentrosymmetric two-dimensional Weyl semimetals in porous Si/Ge structures.

In this work we predict a family of noncentrosymmetric two-dimensional (2D) Weyl semimetals (WSMs) composed by porous Ge and SiGe structures. These systems are energetically stable graphenylene-like structures with a buckling, spontaneously breaking the inversion symmetry. The nontrivial topological phase for these 2D systems occurs just below the Fermi level, resulting in nonvanishing Berry curvature around the Weyl nodes.

2D Dumbbell Silicene as a High Storage Capacity and Fast Ion Diffusion Anode for Li-Ion Batteries.

First-principles calculations within DFT have been performed to investigate the use of a recently synthesized form of silicene, the dumbbell (DB) silicene as an anode material for Li-ion batteries (LiBs). The energetically most stable geometries for Li adsorption on DB silicene were investigated, and the energy barriers for Li-ion diffusion among the possible stable adsorption sites were calculated. We found that DB silicene can be lithiated up to a ratio of 1.

Electrically tunable band gap in strained h-BN/silicene van der Waals heterostructures.

Single layers of hexagonal boron nitride (h-BN) and silicene are brought together to form h-BN/silicene van der Waals (vdW) heterostructures. The effects of external electric fields and compressive strain on their structural and electronic properties are systematically studied through first principles calculations. Two silicene phases are considered: the low-buckled Si(LB) and the dumbbell-like Si(DB).

Quantum chemistry study of the interaction between ionic liquid-functionalized TiO quantum dots and methacrylate resin: Implications for dental materials.

Quantum Chemistry calculations within the density functional Theory (DFT) are a powerful feature to obtain the atomistic and molecular properties of macromolecules such as polymers and nanoparticles. DFT calculations are essential to understand the stability of new composite materials. In this work, DFT with the Local Density Approximation (LDA) and norm-conserving pseudopotentials is used to analyze the energetic stability as well the electronic properties when titanium dioxide quantum dots (TiO) are added to an adhesive resin (methacrylate - HEMA - and dimethacrylate - BisGMA - monomers), which presents reliable physical, chemical, and biological properties in dentistry.

Tunable spin-polarized band gap in Si/NiI vdW heterostructure.

Using density functional theory (DFT) calculations we investigate the structural and electronic properties of a heterogeneous van der Waals (vdW) structure consisting of silicene and NiI single layers. We observe an interaction between the two layers with a net charge transfer from the ferromagnetic semiconductor NiI to silicene, breaking the inversion symmetry of the silicene structure. However, the charges flow in opposite directions for the two spin channels, which leads to a vdW heterostructure with a spin-polarized band gap between the π and π* states.

Stability, and optical and electronic properties of ultrathin h-BNC.

Spin polarized density functional theory has been used to study the stability, and electronic and optical properties when BN nanodomains are embedded in graphene and carbon patches are embedded in a single layer of h-BN forming h-BNC nanosystems. Our results show that graphene doped with BN nanodomains exhibits a non-zero gap, which depends on the nanodomain's shape and width. For h-BN with C domains we observe that we can tune the h-BN gap into the visible region, making the h-BNC a promising material for catalysis using solar energy.

Rationalizing the Hydrogen and Oxygen Evolution Reaction Activity of Two-Dimensional Hydrogenated Silicene and Germanene.

We have undertaken first-principles electronic structure calculations to show that the chemical functionalization of two-dimensional hydrogenated silicene (silicane) and germanene (germanane) can become a powerful tool to increase the photocatalytic water-splitting activity. Spin-polarized density functional theory within the GGA-PBE and HSE06 types of exchange correlation functionals has been used to obtain the structural, electronic, and optical properties of silicane and germanane functionalized with a series of nonmetals (N, P, and S), alkali metals (Li, Na, and K) and alkaline-earth metals (Mg and Ca). The surface-adsorbate interaction between the functionalized systems with H2 and O2 molecules that leads to envisaged hydrogen and oxygen evolution reaction activity has been determined.

The effect of impurities in ultra-thin hydrogenated silicene and germanene: a first principles study.

Spin polarized density functional theory within the GGA-PBE and HSE06 approach for the exchange correlation term has been used to investigate the stability and electronic properties of nitrogen and boron impurities in single layers of silicane and germanane. We have observed that these impurities have lower formation energies in silicane and germanane when compared to their counterparts in graphane. We have also noticed that the adsorption of H atoms in the vicinity of defects stabilizes the system.

Size- effect induced high thermoelectric figure of merit in PbSe and PbTe nanowires.

The fundamental properties that compose the thermoelectric figure of merit are investigated in the confined systems of PbSe and PbTe nanowires, with the goal to improve the thermoelectric efficiency. Using the Landauer electronic transport theory, we verify that the figure of merit can be several times larger than the bulk value for nanowires with diameters down to the one nanometer scale. This enhancement in the thermoelectric efficiency is primarily due to the reduction of the thermal conductivity and an increase in the power factor.

Hydrogen adsorption on carbon-doped boron nitride nanotube.

The adsorption of atomic and molecular hydrogen on carbon-doped boron nitride nanotubes is investigated within the ab initio density functional theory. The binding energy of adsorbed hydrogen on carbon-doped boron nitride nanotube is substantially increased when compared with hydrogen on nondoped nanotube. These results are in agreement with experimental results for boron nitride nanotubes (BNNT) where dangling bonds are present.