Role of surface termination on the dielectric and optical properties of Ti3C2T2 (T = F, O, OH) MXene is studied using first-principles density functional theory. The results show that the surface functionalization has a significant impact on the optical properties of the MXene. For example, in the visible range of the spectrum, the oxidized sample shows larger absorption, whereas surface fluorination results in weaker absorption as compared to pristine MXene. In the ultraviolet energy range, all functional groups lead to the enhancement of both absorption and reflectivity of the material. Dielectric properties of MXene are also sensitive to the surface functionalization. Our findings demonstrate the importance of surface termination on the optical properties of the MXene.

Using the nonlinear Ginzburg-Landau (GL) theory, we obtain the possible vortex configurations in superconducting thin films containing a square lattice of antidots. The equilibrium structural phase diagram is constructed which gives the different ground-state vortex configurations as function of the size and periodicity of the antidots for a given effective GL parameter ${\kappa }^{*}$. Giant-vortex states, combination of giant- and multivortex states, as well as symmetry imposed vortex-antivortex states are found to be the ground state for particular geometrical parameters of the sample. The antidot occupation number $n_o$ is calculated as a function of related parameters and comparison with existing expressions for the saturation number $n_s$ and with experimental results is given. For a small radius of antidots a triangular vortex lattice is obtained, where some of the vortices are pinned by the antidots and some of them are located between them. Transition between the square pinned and triangular vortex lattices is given for different values of the applied field. The enhanced critical current at integer and rational matching fields is found, where the level of enhancement at given magnetic field directly depends on the vortex-occupation number of the antidots. For certain parameters of the antidot lattice and/or temperature the critical current is found to be larger for higher magnetic fields. Superconducting/normal $H\text{−}T$ phase boundary exhibits different regimes as antidots are made larger, and we transit from a plain superconducting film to a thin-wire superconducting network. Presented results are in good agreement with available experiments and suggest possible new experiments.

Optoelectronic properties of penta-graphene, penta-SiC ₂ and penta-CN ₂ are studied using density functional theory. Penta-SiC ₂ shows enhanced electronic transport and optical properties compared to the other systems.

Recent experiments revealed a great potential of MXene nanosheets for water desalination applications as ultrathin, high-flux, and size/charge-selective sieving membranes. Here, we conduct first-principles density functional theory calculations to explore possible mechanisms for the charge-selective ionic transport through Ti3C2(OH)2 MXene. We find that the charge selectivity originates from the charged nature of the MXene layers. For example, due to the electrostatic interactions, ions of different charge states have different energy barriers for the intercalation between the MXene layers. In addition, the system shows dynamic response to the intercalating ions, even in their hydrated states, by changing the interlayer spacing. Our findings highlight the importance of membrane surface charges on the ion sieving performance.

Freestanding silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicenelike structures have been only realized on different substrates which turned out to exhibit versatile crystallographic structures that are very different from the theoretically predicted buckled phase of freestanding silicene. This calls for a different approach where silicene is stabilized using very weakly interacting surfaces. We propose here a route by using graphene bilayer as a scaffold. The confinement between the flat graphene layers results in a planar clustering of Si atoms with small buckling, which is energetically unfavorable in vacuum. Buckled hexagonal arrangement of Si atoms similar to freestanding silicene is observed for large clusters, which, in contrast to Si atoms on metallic surfaces, is only very weakly van der Waals coupled to the graphene layers. These clusters are found to be stable well above room temperature. Our findings, which are supported by density-functional tight-binding calculations, show that intercalating bilayer graphene with Si is a favorable route to realize silicene.DOI: http://dx.doi.org/10.1103/PhysRevB.89.024107Published 22 January 2014Received 14 October 2013©2014 American Physical Society