Fast Fourier-Chebyshev Approach to Real-Space Simulations of the Kubo Formula.

The Kubo formula is a cornerstone in our understanding of near-equilibrium transport phenomena. While conceptually elegant, the application of Kubo's linear-response theory to interesting problems is hindered by the need for algorithms that are accurate and scalable to large lattice sizes beyond one spatial dimension. Here, we propose a general framework to numerically study large systems, which combines the spectral accuracy of Chebyshev expansions with the efficiency of divide-and-conquer methods. We use the hybrid algorithm to calculate the two-terminal conductance and the bulk conductivity tensor of 2D lattice models with over 10^{7} sites. By efficiently sampling the microscopic information contained in billions of Chebyshev moments, the algorithm is able to accurately resolve the linear-response properties of complex systems in the presence of quenched disorder. Our results lay the groundwork for future studies of transport phenomena in previously inaccessible regimes.

Van der Waals materials as dielectric layers for tailoring the near-field photonic response of surfaces.

Epsilon near-zero photonics and surface polariton nanophotonics have become major fields within optics, leading to unusual and enhanced light-matter interaction. Specific dielectric responses are required in both cases, which can be achieved, e.g., via operation near a material's electronic or phononic resonance. However, this condition restricts operation to a specific, narrow frequency range. It has been shown that using a thin dielectric layer can adjust the dielectric response of a surface and, therefore, the operating frequency for achieving specific photonic excitations. Here, we show that a surface's optical properties can be tuned via the deposition/transference of ultra-thin layered van der Waals (vdW) crystals, the thicknesses of which can easily be adjusted to provide the desired response. In particular, we experimentally and theoretically show that the surface phonon resonance of a silica surface can be tuned by ∼50 cm-1 through the simple deposition of nanometer-thick exfoliated flakes of black phosphorus. The surface properties were probed by infrared nanospectroscopy, and results show a close agreement with the theory. The black phosphorus-silica layered structure effectively acts as a surface with a tunable effective dielectric constant that presents an infrared response dependent on the black phosphorus thickness. In contrast, with a lower dielectric constant, hexagonal boron nitride does not significantly tune the silica surface phonon polariton. Our approach also applies to epsilon near-zero surfaces, as theoretically shown, and to polaritonic surfaces operating at other optical ranges.

Edge phonons in black phosphorus.

Black phosphorus has recently emerged as a new layered crystal that, due to its peculiar and anisotropic crystalline and electronic band structures, may have important applications in electronics, optoelectronics and photonics. Despite the fact that the edges of layered crystals host a range of singular properties whose characterization and exploitation are of utmost importance for device development, the edges of black phosphorus remain poorly characterized. In this work, the atomic structure and behaviour of phonons near different black phosphorus edges are experimentally and theoretically studied using Raman spectroscopy and density functional theory calculations. Polarized Raman results show the appearance of new modes at the edges of the sample, and their spectra depend on the atomic structure of the edges (zigzag or armchair). Theoretical simulations confirm that the new modes are due to edge phonon states that are forbidden in the bulk, and originated from the lattice termination rearrangements.

Resonant tunneling in graphene pseudomagnetic quantum dots.

Realistic relaxed configurations of triaxially strained graphene quantum dots are obtained from unbiased atomistic mechanical simulations. The local electronic structure and quantum transport characteristics of y-junctions based on such dots are studied, revealing that the quasi-uniform pseudomagnetic field induced by strain restricts transport to Landau level- and edge state-assisted resonant tunneling. Valley degeneracy is broken in the presence of an external field, allowing the selective filtering of the valley and chirality of the states assisting in the resonant tunneling. Asymmetric strain conditions can be explored to select the exit channel of the y-junction.