We investigate electronic and optical properties of the topological Weyl semimetals TaAs, TaP, NbAs and NbP crystallizing in bct geometry by means of theab initiodensity functional theory with spin-orbit interaction within the independent-particle approximation. The small energetical overlap of Ta5dor Nb4dderived conduction and valence bands leads to electron and/or hole pockets near the Fermi energy at the 24 Weyl nodes. The nodes give rise to two-(three-)dimensional Dirac cones for theW₁(W₂) Weyl type. The band dispersion and occupation near the Weyl nodes determine the infrared optical properties. They are dominated by interband transitions, which lead to a deviation from the expected constant values of the imaginary part of the dielectric function. The resulting polarization anisotropy is also visible in the real part of the optical conductivity, whose lineshape deviates from the expected linearity. The details of the Weyl nodes are discussed in relation to recent ARPES results for TaAs and NbP, and compared with measured optical spectra for TaAs. The spectral features of the anisotropic and tilted Weyl fermions are restricted to low excitation energies above absorption onsets due to the band occupation.

We study the electronic properties of two-dimensional (2D) group-III nitrides BN, AlN, GaN, InN, and TlN by first-principles approaches. With increasing group-III atomic number, a decrease of the electronic gap from 6.7 eV to 0 eV takes place. 2D GaN and 2D InN in honeycomb geometry present a direct gap at Γ, while the honeycomb structures of BN and AlN tend to be indirect semiconductors with the valence band maximum at K. Alloying of the nitrides allows tuning the gap with cation composition. Interestingly, In_x${\text{Ga}}_{1-x}$ N and In_x${\text{Tl}}_{1-x}$ N alloys enable, with varying x, to construct type I or type II heterostructures. We demonstrate that it is possible to tailor the electronic and optical response from UV to IR. We suggest that 2D InGaN and InTlN heterostructures may efficiently harvest light and serve as building blocks for a future generation of III–V solar cells. Finally, 2D InTlN with a low In content is eligible as the emitter and detector for THz applications.

Thanks to the ultrahigh flexibility of 2D materials and to their extreme sensitivity to applied strain, there is currently a strong interest in studying and understanding how their electronic properties can be modulated by applying a uniform or nonuniform strain. In this work, using density functional theory (DFT) calculations, we discuss how uniform biaxial strain affects the electronic properties, such as ionization potential, electron affinity, electronic gap, and work function, of different classes of 2D materials from X-enes to nitrides and transition metal dichalcogenides. The analysis of the states in terms of atomic orbitals allows to explain the observed trends and to highlight similarities and differences among the various materials. Moreover, the role of many-body effects on the predicted electronic properties is discussed in one of the studied systems. We show that the trends with strain, calculated at the GW level of approximation, are qualitatively similar to the DFT ones solely when there is no change in the character of the valence and conduction states near the gap.

We present a state-of-the-art study of the optical properties of free-standing silicene and of single-layer Si one- and two-dimensional (1D and 2D) nanostructures supported on Ag(110) and Ag(111) substrates. Ab initio simulations of reflectance anisotropy spectroscopy (RAS) and surface differential reflectivity spectroscopy (SDRS) applied to the clean Ag surface and Si/Ag interfaces are compared with new measurements. For Si/Ag(110), we confirm a pentagonal nanoribbon geometry, strongly bonded to the substrate, and rule out competing zigzag chain and silicenelike models. For Si/Ag(111), we reproduce the main experimental features and isolate the optical signal of the epitaxial silicene overlayer. The absorption spectrum of a silicene sheet computed including excitonic and local field effects is found to be quite similar to that calculated within an independent particle approximation and shows strong modifications when adsorbed on a Ag substrate. Important details of the computational approach are examined and the origins of the RAS and SDRS signals are explained in terms of the interface and substrate response functions. Our study does not find any evidence for Si adlayers that retain the properties of freestanding silicene.